Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
Click a node to open it in a new tab
Herb: 7Ingredient: 1Reference: 1Target: 4Links: 12
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 22357
- Core Entity Id
- 28035
- Source Entity Count
- 1
- Preferred Name
- Len
- Name En
- Pubchem Id
- 11731
- Smiles Canonical
- CC(C)CCN
- Molecular Formula
- C5H13N
- Molecular Weight
- 87.1660
- Inchikey
- BMFVGAAISNGQNM-UHFFFAOYSA-N
- Inchi
- InChI=1S/C5H13N/c1-5(2)3-4-6/h5H,3-4,6H2,1-2H3
- Isomeric Smiles
- CC(C)CCN
- Cas Id
- Ob Score
- 62.9400
- Mol Logp
- 0.9912
- Num H Donors
- 1
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.5340
- Polar Surface Area
- 26.0200
- Molecular Volume
- 92.9500
- Alogp
- 0.9320
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Isoamylamine
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Len
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Isoamylamine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Isoamylamine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Isoamylamine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Isoamylamine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
LEN
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Len
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Len
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Len
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
isoamylamine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
鬼盖
Role
TCM_name
Source
TCMBank
Preferred
No
Name
GUI GAI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Coprinus Sporocarp
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(3-methyl-but-1-yl)-amine
Role
alias
Source
SymMap_v2
Preferred
No
Name
(3-methyl-but-1-yl)-amine
Role
alias
Source
TCMBank
Preferred
No
Name
.gamma.-Isoamylamine
Role
alias
Source
TCMBank
Preferred
No
Name
1-Amino-3-methylbutane
Role
alias
Source
TCMBank
Preferred
No
Name
1-Amino-3-methylbutane
Role
alias
Source
HERB_v2
Preferred
No
Name
1-Amino-3-methylbutane
Role
alias
Source
SymMap_v2
Preferred
No
Name
1-Amino-3-methylbutane
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-Aminoisopentane
Role
alias
Source
TCMBank
Preferred
No
Name
1-Aminoisopentane
Role
alias
Source
SymMap_v2
Preferred
No
Name
1-Butanamine, 3-methyl-
Role
alias
Source
SymMap_v2
Preferred
No
Name
1-Butanamine, 3-methyl-
Role
alias
Source
TCMBank
Preferred
No
Name
107-85-7
Role
alias
Source
TCMBank
Preferred
No
Name
107-85-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
107-85-7
Role
alias
Source
HERB_v2
Preferred
No
Name
107-85-7
Role
alias
Source
SymMap_v2
Preferred
No
Name
11149-EP2316828A1
Role
alias
Source
TCMBank
Preferred
No
Name
11149-EP2316828A1
Role
alias
Source
SymMap_v2
Preferred
No
Name
126810_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
2-(2-isopropyl)ethylamine
Role
alias
Source
TCMBank
Preferred
No
Name
2-(2-isopropyl)ethylamine
Role
alias
Source
SymMap_v2
Preferred
No
Name
3,3-Dimethylpropylamine
Role
alias
Source
SymMap_v2
Preferred
No
Name
3,3-Dimethylpropylamine
Role
alias
Source
TCMBank
Preferred
No
Name
3-METHYLBUTAN-1-AMINE
Role
alias
Source
SymMap_v2
Preferred
No
Name
3-METHYLBUTAN-1-AMINE
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-METHYLBUTAN-1-AMINE
Role
alias
Source
HERB_v2
Preferred
No
Name
3-METHYLBUTAN-1-AMINE
Role
alias
Source
TCMBank
Preferred
No
Name
3-Methyl-1-butanamine
Role
alias
Source
TCMBank
Preferred
No
Name
3-Methyl-1-butanamine
Role
alias
Source
SymMap_v2
Preferred
No
Name
3-Methyl-1-butanamine, 9CI
Role
alias
Source
SymMap_v2
Preferred
No
Name
3-Methyl-1-butanamine, 9CI
Role
alias
Source
TCMBank
Preferred
No
Name
3-Methyl-1-butylamine
Role
alias
Source
SymMap_v2
Preferred
No
Name
3-Methyl-1-butylamine
Role
alias
Source
TCMBank
Preferred
No
Name
3-Methylbutanamine
Role
alias
Source
SymMap_v2
Preferred
No
Name
3-Methylbutanamine
Role
alias
Source
TCMBank
Preferred
No
Name
3-Methylbutanamine
Role
alias
Source
HERB_v2
Preferred
No
Name
3-Methylbutanamine
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-Methylbutylamine
Role
alias
Source
HERB_v2
Preferred
No
Name
3-Methylbutylamine
Role
alias
Source
SymMap_v2
Preferred
No
Name
3-Methylbutylamine
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-methylbutyl amine
Role
alias
Source
TCMBank
Preferred
No
Name
541-23-1 (hydrochloride)
Role
alias
Source
SymMap_v2
Preferred
No
Name
541-23-1 (hydrochloride)
Role
alias
Source
TCMBank
Preferred
No
Name
59102_FLUKA
Role
alias
Source
TCMBank
Preferred
No
Name
7347AF
Role
alias
Source
TCMBank
Preferred
No
Name
7347AF
Role
alias
Source
SymMap_v2
Preferred
No
Name
AC1L1PSO
Role
alias
Source
SymMap_v2
Preferred
No
Name
AC1L1PSO
Role
alias
Source
TCMBank
Preferred
No
Name
AC1Q1PDF
Role
alias
Source
TCMBank
Preferred
No
Name
AC1Q1PDF
Role
alias
Source
SymMap_v2
Preferred
No
Name
AC1Q5499
Role
alias
Source
TCMBank
Preferred
No
Name
AC1Q5499
Role
alias
Source
SymMap_v2
Preferred
No
Name
ACMC-1C2LR
Role
alias
Source
TCMBank
Preferred
No
Name
ACMC-1C2LR
Role
alias
Source
SymMap_v2
Preferred
No
Name
AI3-24040
Role
alias
Source
SymMap_v2
Preferred
No
Name
AI3-24040
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS000119764
Role
alias
Source
SymMap_v2
Preferred
No
Name
AKOS000119764
Role
alias
Source
TCMBank
Preferred
No
Name
ANW-15857
Role
alias
Source
SymMap_v2
Preferred
No
Name
ANW-15857
Role
alias
Source
TCMBank
Preferred
No
Name
BDBM50024589
Role
alias
Source
SymMap_v2
Preferred
No
Name
BDBM50024589
Role
alias
Source
TCMBank
Preferred
No
Name
BMFVGAAISNGQNM-UHFFFAOYSA-N
Role
alias
Source
TCMBank
Preferred
No
Name
BMFVGAAISNGQNM-UHFFFAOYSA-N
Role
alias
Source
SymMap_v2
Preferred
No
Name
Butylamine, 3-methyl-
Role
alias
Source
SymMap_v2
Preferred
No
Name
Butylamine, 3-methyl-
Role
alias
Source
TCMBank
Preferred
No
Name
C02640
Role
alias
Source
SymMap_v2
Preferred
No
Name
C02640
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:43689
Role
alias
Source
SymMap_v2
Preferred
No
Name
CHEBI:43689
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL42003
Role
alias
Source
SymMap_v2
Preferred
No
Name
CHEMBL42003
Role
alias
Source
TCMBank
Preferred
No
Name
CTK0H8363
Role
alias
Source
TCMBank
Preferred
No
Name
CTK0H8363
Role
alias
Source
SymMap_v2
Preferred
No
Name
D0XO7J
Role
alias
Source
SymMap_v2
Preferred
No
Name
D0XO7J
Role
alias
Source
TCMBank
Preferred
No
Name
DB-040790
Role
alias
Source
SymMap_v2
Preferred
No
Name
DB-040790
Role
alias
Source
TCMBank
Preferred
No
Name
DTXSID7059355
Role
alias
Source
SymMap_v2
Preferred
No
Name
DTXSID7059355
Role
alias
Source
TCMBank
Preferred
No
Name
EC 203-526-0
Role
alias
Source
SymMap_v2
Preferred
No
Name
EC 203-526-0
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 203-526-0
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 203-526-0
Role
alias
Source
SymMap_v2
Preferred
No
Name
F2190-0364
Role
alias
Source
SymMap_v2
Preferred
No
Name
F2190-0364
Role
alias
Source
TCMBank
Preferred
No
Name
FEMA 3219
Role
alias
Source
TCMBank
Preferred
No
Name
FEMA 3219
Role
alias
Source
SymMap_v2
Preferred
No
Name
FEMA No. 3219
Role
alias
Source
TCMBank
Preferred
No
Name
FEMA No. 3219
Role
alias
Source
SymMap_v2
Preferred
No
Name
FT-0616144
Role
alias
Source
TCMBank
Preferred
No
Name
FT-0616144
Role
alias
Source
SymMap_v2
Preferred
No
Name
GTPL5506
Role
alias
Source
SymMap_v2
Preferred
No
Name
GTPL5506
Role
alias
Source
TCMBank
Preferred
No
Name
I0082
Role
alias
Source
SymMap_v2
Preferred
No
Name
I0082
Role
alias
Source
TCMBank
Preferred
No
Name
I14-17836
Role
alias
Source
TCMBank
Preferred
No
Name
I14-17836
Role
alias
Source
SymMap_v2
Preferred
No
Name
ISOAMYLAMINE
Role
alias
Source
TCMBank
Preferred
No
Name
ISOAMYLAMINE
Role
alias
Source
itcmdb_public
Preferred
No
Name
ISOAMYLAMINE
Role
alias
Source
HERB_v2
Preferred
No
Name
ISOAMYLAMINE
Role
alias
Source
SymMap_v2
Preferred
No
Name
ISOAMYLAMINE, REAG
Role
alias
Source
TCMBank
Preferred
No
Name
ISOAMYLAMINE, REAG
Role
alias
Source
SymMap_v2
Preferred
No
Name
InChI=1/C5H13N/c1-5(2)3-4-6/h5H,3-4,6H2,1-2H
Role
alias
Source
TCMBank
Preferred
No
Name
InChI=1/C5H13N/c1-5(2)3-4-6/h5H,3-4,6H2,1-2H
Role
alias
Source
SymMap_v2
Preferred
No
Name
Isobutylcarbylamine
Role
alias
Source
SymMap_v2
Preferred
No
Name
Isobutylcarbylamine
Role
alias
Source
TCMBank
Preferred
No
Name
Isopentylamine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Isopentylamine
Role
alias
Source
HERB_v2
Preferred
No
Name
Isopentylamine
Role
alias
Source
SymMap_v2
Preferred
No
Name
Isopentylamine
Role
alias
Source
TCMBank
Preferred
No
Name
Isopentylamine, 99%
Role
alias
Source
TCMBank
Preferred
No
Name
Isopentylamine, 99%
Role
alias
Source
SymMap_v2
Preferred
No
Name
Isopentylamine, >=98%
Role
alias
Source
SymMap_v2
Preferred
No
Name
Isopentylamine, >=98%
Role
alias
Source
TCMBank
Preferred
No
Name
Isopentylamine, analytical standard
Role
alias
Source
TCMBank
Preferred
No
Name
Isopentylamine, analytical standard
Role
alias
Source
SymMap_v2
Preferred
No
Name
Isopentylamine, purum, >=98.0% (GC)
Role
alias
Source
SymMap_v2
Preferred
No
Name
Isopentylamine, purum, >=98.0% (GC)
Role
alias
Source
TCMBank
Preferred
No
Name
Isovalerylamine
Role
alias
Source
SymMap_v2
Preferred
No
Name
Isovalerylamine
Role
alias
Source
TCMBank
Preferred
No
Name
Isovalerylamine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Isovalerylamine
Role
alias
Source
HERB_v2
Preferred
No
Name
J-002023
Role
alias
Source
SymMap_v2
Preferred
No
Name
J-002023
Role
alias
Source
TCMBank
Preferred
No
Name
KS-00000UUZ
Role
alias
Source
TCMBank
Preferred
No
Name
KS-00000UUZ
Role
alias
Source
SymMap_v2
Preferred
No
Name
LEN
Role
alias
Source
TCMBank
Preferred
No
Name
LEN
Role
alias
Source
SymMap_v2
Preferred
No
Name
LPO0L33SHY
Role
alias
Source
TCMBank
Preferred
No
Name
LPO0L33SHY
Role
alias
Source
SymMap_v2
Preferred
No
Name
LTBB005417
Role
alias
Source
TCMBank
Preferred
No
Name
LTBB005417
Role
alias
Source
SymMap_v2
Preferred
No
Name
Leucamine
Role
alias
Source
SymMap_v2
Preferred
No
Name
Leucamine
Role
alias
Source
HERB_v2
Preferred
No
Name
Leucamine
Role
alias
Source
TCMBank
Preferred
No
Name
Leucamine
Role
alias
Source
itcmdb_public
Preferred
No
Name
MCULE-3081003576
Role
alias
Source
SymMap_v2
Preferred
No
Name
MCULE-3081003576
Role
alias
Source
TCMBank
Preferred
No
Name
MFCD00008203
Role
alias
Source
SymMap_v2
Preferred
No
Name
MFCD00008203
Role
alias
Source
TCMBank
Preferred
No
Name
MolPort-001-791-387
Role
alias
Source
SymMap_v2
Preferred
No
Name
MolPort-001-791-387
Role
alias
Source
TCMBank
Preferred
No
Name
Monoisoamylamine
Role
alias
Source
TCMBank
Preferred
No
Name
Monoisoamylamine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Monoisoamylamine
Role
alias
Source
HERB_v2
Preferred
No
Name
Monoisoamylamine
Role
alias
Source
SymMap_v2
Preferred
No
Name
Monoisopentylamine
Role
alias
Source
SymMap_v2
Preferred
No
Name
Monoisopentylamine
Role
alias
Source
TCMBank
Preferred
No
Name
NSC 7907
Role
alias
Source
SymMap_v2
Preferred
No
Name
NSC 7907
Role
alias
Source
TCMBank
Preferred
No
Name
Propylamine, 3,3-dimethyl-
Role
alias
Source
SymMap_v2
Preferred
No
Name
Propylamine, 3,3-dimethyl-
Role
alias
Source
TCMBank
Preferred
No
Name
RTR-001873
Role
alias
Source
SymMap_v2
Preferred
No
Name
RTR-001873
Role
alias
Source
TCMBank
Preferred
No
Name
TR-001873
Role
alias
Source
SymMap_v2
Preferred
No
Name
TR-001873
Role
alias
Source
TCMBank
Preferred
No
Name
TRA0089077
Role
alias
Source
SymMap_v2
Preferred
No
Name
TRA0089077
Role
alias
Source
TCMBank
Preferred
No
Name
UNII-LPO0L33SHY
Role
alias
Source
TCMBank
Preferred
No
Name
UNII-LPO0L33SHY
Role
alias
Source
SymMap_v2
Preferred
No
Name
W321907_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC4658584
Role
alias
Source
SymMap_v2
Preferred
No
Name
ZINC4658584
Role
alias
Source
TCMBank
Preferred
No
Name
amino 3-methylbutane
Role
alias
Source
SymMap_v2
Preferred
No
Name
amino 3-methylbutane
Role
alias
Source
TCMBank
Preferred
No
Name
gamma-Isoamylamine
Role
alias
Source
SymMap_v2
Preferred
No
Name
isoamylamin
Role
alias
Source
TCMBank
Preferred
No
Name
isoamylamin
Role
alias
Source
SymMap_v2
Preferred
No
Name
laquo gammaRaquo -isoamylamine
Role
alias
Source
SymMap_v2
Preferred
No
Name
laquo gammaRaquo -isoamylamine
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Isoamylamine鬼盖GUI GAICoprinus Sporocarp(3-methyl-but-1-yl)-amine.gamma.-Isoamylamine1-Amino-3-methylbutane1-Aminoisopentane1-Butanamine, 3-methyl-107-85-711149-EP2316828A1126810_ALDRICH2-(2-isopropyl)ethylamine3,3-Dimethylpropylamine3-METHYLBUTAN-1-AMINE3-Methyl-1-butanamine3-Methyl-1-butanamine, 9CI3-Methyl-1-butylamine3-Methylbutanamine3-Methylbutylamine3-methylbutyl amine541-23-1 (hydrochloride)59102_FLUKA7347AFAC1L1PSOAC1Q1PDFAC1Q5499ACMC-1C2LRAI3-24040AKOS000119764ANW-15857BDBM50024589BMFVGAAISNGQNM-UHFFFAOYSA-NButylamine, 3-methyl-C02640CHEBI:43689CHEMBL42003CTK0H8363D0XO7JDB-040790DTXSID7059355EC 203-526-0EINECS 203-526-0F2190-0364FEMA 3219FEMA No. 3219FT-0616144GTPL5506I0082I14-17836ISOAMYLAMINE, REAGInChI=1/C5H13N/c1-5(2)3-4-6/h5H,3-4,6H2,1-2HIsobutylcarbylamineIsopentylamineIsopentylamine, 99%Isopentylamine, >=98%Isopentylamine, analytical standardIsopentylamine, purum, >=98.0% (GC)IsovalerylamineJ-002023KS-00000UUZLPO0L33SHYLTBB005417LeucamineMCULE-3081003576MFCD00008203MolPort-001-791-387MonoisoamylamineMonoisopentylamineNSC 7907Propylamine, 3,3-dimethyl-RTR-001873TR-001873TRA0089077UNII-LPO0L33SHYW321907_ALDRICHZINC4658584amino 3-methylbutanegamma-Isoamylamineisoamylaminlaquo gammaRaquo -isoamylamine
Cross References
Trusted external identifiers retained for this final record.
Cas
107-85-7
Herb
HBIN030412HBIN032873
Npass
NPC21473NPC83032
Tcmid
11216
Tcmsp
MOL005522
Sym Map
SMIT07269SMIT15976
Pub Chem
117317894
Tcmbank
TCMBANKIN020227TCMBANKIN023327TCMBANKIN052533
Etcm Ingredient
Isoamylamine
Itcmdb Generated
ITX-INGREDIENT-079C3E9DF9CBITX-INGREDIENT-08152E4D4A2F
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.25162
Jx
2.59895
Jy
2.63534
Bic
0.96972
Cic
0.33333
Phi
3.14053
Sic
0.87104
Log D
-0.07
Sc 0
6
Sc 1
5
Sc 2
5
Type
Other ingredients
Alog P
0.932
Chi 0
4.99156
Chi 1
2.77005
Chi 2
2.18252
In Ch I
InChI=1S/C5H13N/c1-5(2)3-4-6/h5H,3-4,6H2,1-2H3
Mol Wt
87.16600000000001
Pmi X
8.59021
Energy
0
Sc 3 C
1
Sc 3 P
3
Smiles
C([H])([H])([H])C([H])(C([H])([H])[H])C([H])([H])C([H])([H])N([H])[H]CC(C)C(C)NCC(C)CCN
Zagreb
20
Chi 3 C
0.40824
Chi 3 P
0.86602
Chi V 0
4.56891
Chi V 1
2.47119
Chi V 2
1.97119
Kappa 1
6
Kappa 2
3.2
Kappa 3
5.33333
Mol Log P
0.9912000000000001
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
28.34
Chi 3 Ch
0
Dipole X
0
Dipole Y
0
Dipole Z
-0.00001
Iac Mean
1.10501
In Ch Ikey
BMFVGAAISNGQNM-UHFFFAOYSA-N
Is Chiral
0
Ob Score
62.9462.9404726662.940473
Suppress
0
Tcm Name
鬼盖
Admet Bbb
-0.286
Chi V 3 C
0.40824
Chi V 3 P
0.74401
Es Sum D O
0
Es Sum T N
0
E Adj Equ
24.2738
E Adj Mag
33.2193
Hba Count
0
Hbd Count
1
Iac Total
20.9953
Jurs Rasa
0.76607
Jurs Rncg
0.60348
Jurs Rncs
34.5822
Jurs Rpcg
0
Jurs Rpcs
0
Jurs Rpsa
0.23392
Jurs Sasa
244.97
Jurs Tasa
187.666
Jurs Tpsa
57.3042
Num Atoms
6
Num Bonds
5
Num Rings
0
Shadow Xy
29.5097
Shadow Xz
24.0865
Shadow Yz
15.6967
Shadow Nu
2.06291
Tcm Name2
GUI GAI
V Adj Equ
30.6866
V Adj Mag
33.2193
Mol2 Path
/TCM_database/2003_3d_all/4330.mol2
Reference
6
Chi V 3 Ch
0
Dipole Mag
0
Es Sum Aa N
0
Es Sum Aa O
0
Es Sum D Nh
0
Es Sum Dd C
0
Es Sum Ds N
0
Es Sum S Oh
0
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
5.95999
Kappa 2 Am
3.16161
Kappa 3 Am
5.29783
Num Hdonors
1
Num Chains
2
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
0
Num Rings7
0
Num Rings8
0
Es Count D O
0
Es Count T N
0
Es Sum Aa Ch
0
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
0
Es Sum S Ch3
4.346
Es Sum S Nh2
5.229
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-244.97
Jurs Dpsa 3
28.181
Jurs Fnsa 1
1
Jurs Fnsa 2
-0.5474
Jurs Fnsa 3
-0.11504
Jurs Fpsa 1
0
Jurs Fpsa 2
0
Jurs Fpsa 3
0
Jurs Pnsa 1
244.97
Jurs Pnsa 2
-134.096
Jurs Pnsa 3
-28.181
Jurs Ppsa 1
0
Jurs Ppsa 3
0
Jurs Wnsa 1
60.0103
Jurs Wnsa 2
-32.8495
Jurs Wnsa 3
-6.90351
Jurs Wpsa 1
0
Jurs Wpsa 3
0
Num Pi Bonds
0
Tcm Name En
Coprinus Sporocarp
Admet Psa 2 D
26.54
Es Count Aa N
0
Es Count Aa O
0
Es Count D Nh
0
Es Count Dd C
0
Es Count Ds N
0
Es Count S Oh
0
Es Count Ss O
0
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
1.983
Es Sum Ss Nh2
0
Es Sum Sss Ch
0.773
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
1
Num H Donors
1
Admet Alog P98
0.932
Admet Ext Ppb
-6.21477
Drug Likeness
0.534
Es Count Aa Ch
0
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
0
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
0
Es Count Dss C
0
Es Count S Ch3
2
Es Count S Nh2
1
Es Count S Nh3
0
Es Count Ss Nh
0
Es Count Sss N
0
Es Sum Sssss P
0
Num Hacceptors
1
Num Fragments
1
Num Hydrogens
13
Num Ring Bonds
0
Organic Count
6
Rad Of Gyration
1.55078
Shadow Xyfrac
0.63793
Shadow Xzfrac
0.73571
Shadow Yzfrac
0.7
Strain Energy
0.25
Es Count Ss Ch2
2
Es Count Ss Nh2
0
Es Count Sss Ch
1
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
87.1048
Molecular Sasa
272.715
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
8.21812
Shadow Ylength
5.62882
Shadow Zlength
3.98374
Admet Bbb Level
2
Isomeric Smiles
CC(C)CCN
Molecular Savol
231.868
Molecule Weight
87.19
Num Atom Classes
5
Num Bridge Bonds
0
Num H Acceptors
1
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.08133
Admet Solubility
-0.69
Canonical Smiles
CC(C)CCN
Herb Alias Names
Isopentylamine107-85-73-METHYLBUTAN-1-AMINE3-Methylbutylamine1-Amino-3-methylbutaneMonoisoamylamineLeucamineIsovalerylamine3-Methylbutanamine
Minimized Energy
-0.25
Molecular Weight
87.100
Molecular Volume
92.95
Molecular Weight
87.1687.16 g/mol87.1634
Molecule Formula
C5H13N
Num Macro Chains
0
Molecular Formula
C5H13N
Molecular Formula
C5H13N
Molecular Formula
C5H13N
Num Rotatable Bonds
2
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
6
Num Explicit Bonds
5
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
0
Num Rotatable Bonds
2
Molecular Polar Sasa
69.1828
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
-0.895
Admet Ext Hepatotoxic
-5.57584
Admet Unknown Alog P98
0
Molecular Surface Area
129.89
Num Explicit Hydrogens
0
Num H Donors Lipinski
2
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
4
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
1
Molecular Polar Surface Area
26.02
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.253
Admet Ext Ppb Applicability#Md
7.98359
Fda Maximum Daily Dose (Fdamdd)
0.047
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
11.8839
Admet Ext Ppb Applicability#Mdpvalue
0.999989
Molecular Fractional Polar Surface Area
0.2
Admet Ext Hepatotoxic Applicability#Md
6.90969
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.003781
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.997013
Quantitative Estimate Of Drug Likeness（Qed）
0.534