Relationship Network
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Herb: 1Ingredient: 1Target: 12Links: 13
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 39834
- Core Entity Id
- 76892
- Source Entity Count
- 1
- Preferred Name
- (1r,2r)-1,2-diphenylethylenediamine
- Name En
- Pubchem Id
- 2724998
- Smiles Canonical
- C1=CC=C(C=C1)C(C(C2=CC=CC=C2)N)N
- Molecular Formula
- C14H16N2
- Molecular Weight
- 212.2960
- Inchikey
- PONXTPCRRASWKW-ZIAGYGMSSA-N
- Inchi
- InChI=1S/C14H16N2/c15-13(11-7-3-1-4-8-11)14(16)12-9-5-2-6-10-12/h1-10,13-14H,15-16H2/t13-,14-/m1/s1
- Isomeric Smiles
- C1=CC=C(C=C1)[C@H]([C@@H](C2=CC=CC=C2)N)N
- Cas Id
- 16635-95-3
- Ob Score
- 66.6680
- Mol Logp
- 2.3864
- Num H Donors
- 2
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.8200
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(1R,2R)-1,2-Diphenylethylenediamine
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
(1R,2R)-1,2-Diphenylethylenediamine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(1R,2R)-1,2-Diphenylethylenediamine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(1R,2R)-1,2-Diphenylethylenediamine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(1r,2r)-1,2-diphenylethylenediamine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(1r,2r)-1,2-diphenylethylenediamine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(+)-1,2-diphenylethylenediamine
Role
alias
Source
itcmdb_public
Preferred
No
Name
(+)-1,2-diphenylethylenediamine
Role
alias
Source
HERB_v2
Preferred
No
Name
(+)-STILBENEDIAMINE
Role
alias
Source
HERB_v2
Preferred
No
Name
(+)-STILBENEDIAMINE
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1R,2R)-()-1,2-Diamino-1,2-diphenylethane
Role
alias
Source
TCMBank
Preferred
No
Name
(1R,2R)-()-1,2-Diphenylethylenediamine
Role
alias
Source
TCMBank
Preferred
No
Name
(1R,2R)-(+)-1,2-Diphenylethylenediamine
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1R,2R)-(+)-1,2-Diphenylethylenediamine
Role
alias
Source
HERB_v2
Preferred
No
Name
(1R,2R)-1,2-di(phenyl)ethane-1,2-diamine
Role
alias
Source
TCMBank
Preferred
No
Name
(1R,2R)-1,2-diphenylethane-1,2-diamine
Role
alias
Source
HERB_v2
Preferred
No
Name
(1R,2R)-1,2-diphenylethane-1,2-diamine
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1R,2R)-rel-1,2-Diphenylethane-1,2-diamine
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1R,2R)-rel-1,2-Diphenylethane-1,2-diamine
Role
alias
Source
HERB_v2
Preferred
No
Name
(1r,2r)-1,2-diphenyl-1,2-ethanediamine
Role
alias
Source
HERB_v2
Preferred
No
Name
(1r,2r)-1,2-diphenyl-1,2-ethanediamine
Role
alias
Source
itcmdb_public
Preferred
No
Name
16635-95-3
Role
alias
Source
HERB_v2
Preferred
No
Name
16635-95-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
35132-20-8
Role
alias
Source
HERB_v2
Preferred
No
Name
35132-20-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
364010_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
42745_FLUKA
Role
alias
Source
TCMBank
Preferred
No
Name
AIDS-211651
Role
alias
Source
TCMBank
Preferred
No
Name
MFCD00082769
Role
alias
Source
HERB_v2
Preferred
No
Name
MFCD00082769
Role
alias
Source
itcmdb_public
Preferred
No
Name
[(1R,2R)-2-amino-1,2-di(phenyl)ethyl]amine
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(+)-1,2-diphenylethylenediamine(+)-STILBENEDIAMINE(1R,2R)-()-1,2-Diamino-1,2-diphenylethane(1R,2R)-()-1,2-Diphenylethylenediamine(1R,2R)-(+)-1,2-Diphenylethylenediamine(1R,2R)-1,2-di(phenyl)ethane-1,2-diamine(1R,2R)-1,2-diphenylethane-1,2-diamine(1R,2R)-rel-1,2-Diphenylethane-1,2-diamine(1r,2r)-1,2-diphenyl-1,2-ethanediamine16635-95-335132-20-8364010_ALDRICH42745_FLUKAAIDS-211651MFCD00082769[(1R,2R)-2-amino-1,2-di(phenyl)ethyl]amine
Cross References
Trusted external identifiers retained for this final record.
Cas
16635-95-3
Herb
HBIN003032
Tcmsp
MOL011545
Sym Map
SMIT12426
Pub Chem
2724998
Tcmbank
TCMBANKIN006885
Etcm Ingredient
(1R,2R)-1,2-Diphenylethylenediamine
Itcmdb Generated
ITX-INGREDIENT-B45BCE4AB26E
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C14H16N2/c15-13(11-7-3-1-4-8-11)14(16)12-9-5-2-6-10-12/h1-10,13-14H,15-16H2/t13-,14-/m1/s1
Mol Wt
212.296
Cas Id
16635-95-3
Smiles
C1=CC=C(C=C1)C(C(C2=CC=CC=C2)N)N
Mol Log P
2.3864
Version
v1,v2
In Ch Ikey
PONXTPCRRASWKW-ZIAGYGMSSA-N
Ob Score
66.66866.66839566.66839502
Suppress
0
Num Hdonors
2
Drug Likeness
0.82
Num Hacceptors
2
Isomeric Smiles
C1=CC=C(C=C1)[C@H]([C@@H](C2=CC=CC=C2)N)N
Molecule Weight
212.32
Canonical Smiles
C1=CC=C(C=C1)C(C(C2=CC=CC=C2)N)N
Herb Alias Names
35132-20-8(1R,2R)-(+)-1,2-Diphenylethylenediamine(1R,2R)-1,2-diphenylethane-1,2-diamine(1R,2R)-rel-1,2-Diphenylethane-1,2-diamine(1r,2r)-1,2-diphenyl-1,2-ethanediamine(+)-1,2-diphenylethylenediamine(1r,2r)-(+)-1,2-diphenyl-1,2-ethanediamine16635-95-3MFCD00082769(+)-STILBENEDIAMINE
Molecular Weight
212.130
Molecular Weight
212.29
Molecular Formula
C14H16N2
Molecular Formula
C14H16N2
Molecular Formula
C14H16N2
Num Rotatable Bonds
3
Fda Maximum Daily Dose (Fdamdd)
0.803
Quantitative Estimate Of Drug Likeness（Qed）
0.820