Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Target: 6Links: 12
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 2872
- Core Entity Id
- 6382
- Source Entity Count
- 1
- Preferred Name
- (2s)-heptan-2-amine
- Name En
- Pubchem Id
- 2734517
- Smiles Canonical
- CCCCCC(C)N
- Molecular Formula
- C7H17N
- Molecular Weight
- 115.2200
- Inchikey
- VSRBKQFNFZQRBM-ZETCQYMHSA-N
- Inchi
- InChI=1S/C7H17N/c1-3-4-5-6-7(2)8/h7H,3-6,8H2,1-2H3/t7-/m0/s1
- Isomeric Smiles
- CCCCC[C@H](C)N
- Cas Id
- 123-82-0
- Ob Score
- 46.4419
- Mol Logp
- 1.9139
- Num H Donors
- 1
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.5560
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(2S)-Heptan-2-Amine
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
(2S)-Heptan-2-Amine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(2S)-heptan-2-amine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(2S)-heptan-2-amine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(2s)-heptan-2-amine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(2s)-heptan-2-amine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(S)-()-2-Aminoheptane
Role
alias
Source
TCMBank
Preferred
No
Name
(S)-(+)-2-Aminoheptane
Role
alias
Source
HERB_v2
Preferred
No
Name
(S)-2-aminoheptane
Role
alias
Source
itcmdb_public
Preferred
No
Name
(S)-Heptan-2-amine
Role
alias
Source
HERB_v2
Preferred
No
Name
(S)-Heptan-2-amine
Role
alias
Source
itcmdb_public
Preferred
No
Name
(S)-tuaminoheptane
Role
alias
Source
HERB_v2
Preferred
No
Name
(S)-tuaminoheptane
Role
alias
Source
itcmdb_public
Preferred
No
Name
1N3L0R99QB
Role
alias
Source
HERB_v2
Preferred
No
Name
1N3L0R99QB
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Heptanamine, (2S)-
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Heptanamine, (2S)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
44745-29-1
Role
alias
Source
HERB_v2
Preferred
No
Name
44745-29-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
462632_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
Tuaminoheptane, (+)-
Role
alias
Source
HERB_v2
Preferred
No
Name
Tuaminoheptane, (+)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-1N3L0R99QB
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-1N3L0R99QB
Role
alias
Source
itcmdb_public
Preferred
No
Name
[(1S)-1-methylhexyl]amine
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(S)-()-2-Aminoheptane(S)-(+)-2-Aminoheptane(S)-2-aminoheptane(S)-Heptan-2-amine(S)-tuaminoheptane1N3L0R99QB2-Heptanamine, (2S)-44745-29-1462632_ALDRICHTuaminoheptane, (+)-UNII-1N3L0R99QB[(1S)-1-methylhexyl]amine
Cross References
Trusted external identifiers retained for this final record.
Cas
123-82-0
Herb
HBIN006808
Tcmsp
MOL004484
Sym Map
SMIT06402
Pub Chem
2734517
Tcmbank
TCMBANKIN014635
Etcm Ingredient
(2S)-heptan-2-amine
Itcmdb Generated
ITX-INGREDIENT-AE872F8B799F
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C7H17N/c1-3-4-5-6-7(2)8/h7H,3-6,8H2,1-2H3/t7-/m0/s1
Mol Wt
115.22
Cas Id
123-82-0
Smiles
CCCCCC(C)N
Mol Log P
1.9139
Version
v1,v2
In Ch Ikey
VSRBKQFNFZQRBM-ZETCQYMHSA-N
Ob Score
46.44190246.4419022546.442
Suppress
0
Num Hdonors
1
Drug Likeness
0.556
Num Hacceptors
1
Isomeric Smiles
CCCCC[C@H](C)N
Molecule Weight
115.25
Canonical Smiles
CCCCCC(C)N
Herb Alias Names
(S)-(+)-2-Aminoheptane44745-29-12-Heptanamine, (2S)-Tuaminoheptane, (+)-UNII-1N3L0R99QB(S)-tuaminoheptane1N3L0R99QB(S)-Heptan-2-amine(S)-2-aminoheptane
Molecular Weight
115.140
Molecular Weight
115.22
Molecular Formula
C7H17N
Molecular Formula
C7H17N
Molecular Formula
C7H17N
Num Rotatable Bonds
4
Fda Maximum Daily Dose (Fdamdd)
0.068
Quantitative Estimate Of Drug Likeness（Qed）
0.556