Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Ingredient: 1Target: 9Links: 9
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 12227
- Core Entity Id
- 16758
- Source Entity Count
- 1
- Preferred Name
- Benzylamine
- Name En
- Pubchem Id
- 7504
- Smiles Canonical
- C1=CC=C(C=C1)CN
- Molecular Formula
- C7H9N
- Molecular Weight
- 107.1560
- Inchikey
- RIWRFSMVIUAEBX-UHFFFAOYSA-N
- Inchi
- InChI=1S/C7H9N/c8-6-7-4-2-1-3-5-7/h1-5H,6,8H2
- Isomeric Smiles
- C1=CC=C(C=C1)CN
- Cas Id
- 103-67-3
- Ob Score
- 59.6417
- Mol Logp
- 1.1453
- Num H Donors
- 1
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.5720
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Methylbenzylamine
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Benzylamine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Benzylamine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Methylbenzylamine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Methylbenzylamine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Methylbenzylamine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Methylbenzylamine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Methylbenzylamine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
benzylamine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(Aminomethyl)benzene
Role
alias
Source
itcmdb_public
Preferred
No
Name
(Aminomethyl)benzene
Role
alias
Source
HERB_v2
Preferred
No
Name
(Phenylmethyl)amine
Role
alias
Source
itcmdb_public
Preferred
No
Name
(Phenylmethyl)amine
Role
alias
Source
HERB_v2
Preferred
No
Name
1-phenylmethanamine
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-phenylmethanamine
Role
alias
Source
HERB_v2
Preferred
No
Name
100-46-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
100-46-9
Role
alias
Source
HERB_v2
Preferred
No
Name
103-67-3
Role
alias
Source
TCMBank
Preferred
No
Name
103-67-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
103-67-3
Role
alias
Source
HERB_v2
Preferred
No
Name
13426-94-3 (HYDROCHLORIDE)
Role
alias
Source
TCMBank
Preferred
No
Name
1AMA-0-0
Role
alias
Source
TCMBank
Preferred
No
Name
538779_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
AI3-26793
Role
alias
Source
TCMBank
Preferred
No
Name
AIDS011069
Role
alias
Source
TCMBank
Preferred
No
Name
B25606_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
BENZYLAMINE, N-METHYL
Role
alias
Source
TCMBank
Preferred
No
Name
Benzenemethanamine
Role
alias
Source
HERB_v2
Preferred
No
Name
Benzenemethanamine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Benzenemethanamine, N-methyl-
Role
alias
Source
TCMBank
Preferred
No
Name
Benzenemethanamine, N-methyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Benzenemethanamine, N-methyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
Benzyl(methyl)amine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Benzylamine, N-methyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Benzylamine, N-methyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
Benzylamine, N-methyl- (8CI)
Role
alias
Source
TCMBank
Preferred
No
Name
Benzylmethylamine
Role
alias
Source
HERB_v2
Preferred
No
Name
EINECS 203-133-4
Role
alias
Source
TCMBank
Preferred
No
Name
InChI=1/C8H11N/c1-9-7-8-5-3-2-4-6-8/h2-6,9H,7H2,1H
Role
alias
Source
TCMBank
Preferred
No
Name
KBio2_001842
Role
alias
Source
TCMBank
Preferred
No
Name
KBio2_004410
Role
alias
Source
TCMBank
Preferred
No
Name
KBio2_006978
Role
alias
Source
TCMBank
Preferred
No
Name
KBioGR_002247
Role
alias
Source
TCMBank
Preferred
No
Name
KBioSS_001842
Role
alias
Source
TCMBank
Preferred
No
Name
Monobenzylamine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Monobenzylamine
Role
alias
Source
HERB_v2
Preferred
No
Name
N-BENZYLMETHYLAMINE
Role
alias
Source
TCMBank
Preferred
No
Name
N-Benzyl-N-methylamine
Role
alias
Source
TCMBank
Preferred
No
Name
N-Benzyl-N-methylamine
Role
alias
Source
itcmdb_public
Preferred
No
Name
N-Benzyl-N-methylamine
Role
alias
Source
HERB_v2
Preferred
No
Name
N-Benzylamine
Role
alias
Source
HERB_v2
Preferred
No
Name
N-Benzylamine
Role
alias
Source
itcmdb_public
Preferred
No
Name
N-Benzylmethylamine
Role
alias
Source
HERB_v2
Preferred
No
Name
N-Benzylmethylamine
Role
alias
Source
itcmdb_public
Preferred
No
Name
N-METHYLBENZYLAMINE
Role
alias
Source
HERB_v2
Preferred
No
Name
N-METHYLBENZYLAMINE
Role
alias
Source
itcmdb_public
Preferred
No
Name
N-Methy-N-benzylamine
Role
alias
Source
TCMBank
Preferred
No
Name
N-Methyl aminomethylated polystyrene
Role
alias
Source
TCMBank
Preferred
No
Name
N-Methylaminomethyl polystyrene
Role
alias
Source
TCMBank
Preferred
No
Name
N-Methylbenzylamine
Role
alias
Source
TCMBank
Preferred
No
Name
N-methyl-1-phenyl-methanamine
Role
alias
Source
TCMBank
Preferred
No
Name
N-methyl-1-phenylmethanamine
Role
alias
Source
itcmdb_public
Preferred
No
Name
N-methyl-1-phenylmethanamine
Role
alias
Source
HERB_v2
Preferred
No
Name
NCGC00166047-01
Role
alias
Source
TCMBank
Preferred
No
Name
NSC8059
Role
alias
Source
TCMBank
Preferred
No
Name
SDCCGMLS-0066901.P001
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum4_001764
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum5_000347
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum_001362
Role
alias
Source
TCMBank
Preferred
No
Name
alpha-Aminotoluene
Role
alias
Source
HERB_v2
Preferred
No
Name
alpha-Aminotoluene
Role
alias
Source
itcmdb_public
Preferred
No
Name
benzyl-methyl-amine
Role
alias
Source
TCMBank
Preferred
No
Name
phenylmethanamine
Role
alias
Source
HERB_v2
Preferred
No
Name
phenylmethanamine
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Methylbenzylamine(Aminomethyl)benzene(Phenylmethyl)amine1-phenylmethanamine100-46-9103-67-313426-94-3 (HYDROCHLORIDE)1AMA-0-0538779_ALDRICHAI3-26793AIDS011069B25606_ALDRICHBENZYLAMINE, N-METHYLBenzenemethanamineBenzenemethanamine, N-methyl-Benzyl(methyl)amineBenzylamine, N-methyl-Benzylamine, N-methyl- (8CI)BenzylmethylamineEINECS 203-133-4InChI=1/C8H11N/c1-9-7-8-5-3-2-4-6-8/h2-6,9H,7H2,1HKBio2_001842KBio2_004410KBio2_006978KBioGR_002247KBioSS_001842MonobenzylamineN-BENZYLMETHYLAMINEN-Benzyl-N-methylamineN-BenzylamineN-METHYLBENZYLAMINEN-Methy-N-benzylamineN-Methyl aminomethylated polystyreneN-Methylaminomethyl polystyreneN-methyl-1-phenyl-methanamineN-methyl-1-phenylmethanamineNCGC00166047-01NSC8059SDCCGMLS-0066901.P001Spectrum4_001764Spectrum5_000347Spectrum_001362alpha-Aminotoluenebenzyl-methyl-aminephenylmethanamine
Cross References
Trusted external identifiers retained for this final record.
Cas
103-67-3
Hit
C1169
Herb
HBIN017851HBIN017876HBIN035107
Npass
NPC219246
Tcmsp
MOL010772
Sym Map
SMIT11768
Tcm Id
244096351
Pub Chem
75047669
Tcmbank
TCMBANKIN000270TCMBANKIN061385
Drug Bank
DB02464
Etcm Ingredient
Methylbenzylamine
Itcmdb Generated
ITX-INGREDIENT-244B07616004
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C7H9N/c8-6-7-4-2-1-3-5-7/h1-5H,6,8H2InChI=1S/C8H11N/c1-9-7-8-5-3-2-4-6-8/h2-6,9H,7H2,1H3
Mol Wt
107.156121.183
Cas Id
103-67-3
Smiles
C1=CC=C(C=C1)CNCNCC1=CC=CC=C1
Mol Log P
1.14531.406
Version
v1,v2
In Ch Ikey
RIWRFSMVIUAEBX-UHFFFAOYSA-NWGQKYBSKWIADBV-UHFFFAOYSA-N
Ob Score
59.64169859.6416980959.642
Suppress
0
Num Hdonors
1
Drug Likeness
0.5720.623
Num Hacceptors
1
Isomeric Smiles
C1=CC=C(C=C1)CNCNCC1=CC=CC=C1
Molecule Weight
121.2
Canonical Smiles
C1=CC=C(C=C1)CNCNCC1=CC=CC=C1
Herb Alias Names
phenylmethanamine100-46-9BenzenemethanamineMonobenzylamine(Phenylmethyl)aminealpha-Aminotoluene(Aminomethyl)benzene1-phenylmethanamineN-Benzylamine
Molecular Weight
121.090
Molecular Weight
121.18121.18 g/mol
Molecular Formula
C8H11N
Molecular Formula
C8H11N
Molecular Formula
C7H9NC8H11N
Num Rotatable Bonds
12
Fda Maximum Daily Dose (Fdamdd)
0.406
Quantitative Estimate Of Drug Likeness（Qed）
0.623