Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 3Ingredient: 1Target: 12Links: 16
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 12140
- Core Entity Id
- 16663
- Source Entity Count
- 1
- Preferred Name
- Benethamine
- Name En
- Pubchem Id
- 65055
- Smiles Canonical
- C1=CC=C(C=C1)CCNCC2=CC=CC=C2
- Molecular Formula
- C15H17N
- Molecular Weight
- 211.3080
- Inchikey
- UPABQMWFWCMOFV-UHFFFAOYSA-N
- Inchi
- InChI=1S/C15H17N/c1-3-7-14(8-4-1)11-12-16-13-15-9-5-2-6-10-15/h1-10,16H,11-13H2
- Isomeric Smiles
- C1=CC=C(C=C1)CCNCC2=CC=CC=C2
- Cas Id
- 3647-71-0
- Ob Score
- 73.9537
- Mol Logp
- 3.0189
- Num H Donors
- 1
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.7500
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Benethamine
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Benethamine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Benethamine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Benethamine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Benethamine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Benethamine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
2-phenyl-N-(phenylmethyl)ethanamine
Role
alias
Source
TCMBank
Preferred
No
Name
261742_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
3647-71-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
3647-71-0
Role
alias
Source
HERB_v2
Preferred
No
Name
3647-71-0
Role
alias
Source
TCMBank
Preferred
No
Name
Benzeneethanamine, N-(phenylmethyl)-
Role
alias
Source
HERB_v2
Preferred
No
Name
Benzeneethanamine, N-(phenylmethyl)-
Role
alias
Source
TCMBank
Preferred
No
Name
Benzeneethanamine, N-(phenylmethyl)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
EINECS 222-882-8
Role
alias
Source
TCMBank
Preferred
No
Name
N-(phenylmethyl)benzeneethanamine
Role
alias
Source
HERB_v2
Preferred
No
Name
N-(phenylmethyl)benzeneethanamine
Role
alias
Source
itcmdb_public
Preferred
No
Name
N-Benzyl-2-phenethylamine
Role
alias
Source
HERB_v2
Preferred
No
Name
N-Benzyl-2-phenethylamine
Role
alias
Source
TCMBank
Preferred
No
Name
N-Benzyl-2-phenethylamine
Role
alias
Source
itcmdb_public
Preferred
No
Name
N-Benzyl-2-phenylethanamine
Role
alias
Source
HERB_v2
Preferred
No
Name
N-Benzyl-2-phenylethanamine
Role
alias
Source
itcmdb_public
Preferred
No
Name
N-Benzyl-2-phenylethylamine
Role
alias
Source
HERB_v2
Preferred
No
Name
N-Benzyl-2-phenylethylamine
Role
alias
Source
TCMBank
Preferred
No
Name
N-Benzyl-2-phenylethylamine
Role
alias
Source
itcmdb_public
Preferred
No
Name
N-Benzylphenethylamine
Role
alias
Source
HERB_v2
Preferred
No
Name
N-Benzylphenethylamine
Role
alias
Source
TCMBank
Preferred
No
Name
N-Benzylphenethylamine
Role
alias
Source
itcmdb_public
Preferred
No
Name
N-phenethylbenzylamine
Role
alias
Source
HERB_v2
Preferred
No
Name
N-phenethylbenzylamine
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC62943
Role
alias
Source
TCMBank
Preferred
No
Name
TimTec1_003019
Role
alias
Source
TCMBank
Preferred
No
Name
ZERO/001789
Role
alias
Source
TCMBank
Preferred
No
Name
benzyl-(2-phenylethyl)amine
Role
alias
Source
TCMBank
Preferred
No
Name
n-benzyl-1-phenethylamine
Role
alias
Source
HERB_v2
Preferred
No
Name
n-benzyl-1-phenethylamine
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
2-phenyl-N-(phenylmethyl)ethanamine261742_ALDRICH3647-71-0Benzeneethanamine, N-(phenylmethyl)-EINECS 222-882-8N-(phenylmethyl)benzeneethanamineN-Benzyl-2-phenethylamineN-Benzyl-2-phenylethanamineN-Benzyl-2-phenylethylamineN-BenzylphenethylamineN-phenethylbenzylamineNSC62943TimTec1_003019ZERO/001789benzyl-(2-phenylethyl)aminen-benzyl-1-phenethylamine
Cross References
Trusted external identifiers retained for this final record.
Cas
3647-71-0
Herb
HBIN017731
Tcmsp
MOL011634
Sym Map
SMIT12505
Pub Chem
65055
Tcmbank
TCMBANKIN034704
Etcm Ingredient
Benethamine
Itcmdb Generated
ITX-INGREDIENT-351124895F6A
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C15H17N/c1-3-7-14(8-4-1)11-12-16-13-15-9-5-2-6-10-15/h1-10,16H,11-13H2
Mol Wt
211.308
Cas Id
3647-71-0
Smiles
C1=CC=C(C=C1)CCNCC2=CC=CC=C2
Mol Log P
3.018900000000001
Version
v1,v2
In Ch Ikey
UPABQMWFWCMOFV-UHFFFAOYSA-N
Ob Score
73.953715873.95371673.954
Suppress
0
Num Hdonors
1
Drug Likeness
0.75
Num Hacceptors
1
Isomeric Smiles
C1=CC=C(C=C1)CCNCC2=CC=CC=C2
Molecule Weight
211.33
Canonical Smiles
C1=CC=C(C=C1)CCNCC2=CC=CC=C2
Herb Alias Names
3647-71-0N-Benzyl-2-phenylethylamineN-Benzyl-2-phenylethanamineN-Benzyl-2-phenethylamineN-BenzylphenethylamineBenzeneethanamine, N-(phenylmethyl)-N-(phenylmethyl)benzeneethanaminen-benzyl-1-phenethylamineN-phenethylbenzylamine
Molecular Weight
211.140
Molecular Weight
211.3
Molecular Formula
C15H17N
Molecular Formula
C15H17N
Molecular Formula
C15H17N
Num Rotatable Bonds
5
Fda Maximum Daily Dose (Fdamdd)
0.897
Quantitative Estimate Of Drug Likeness（Qed）
0.750