3-[(2-aminophenyl)-(benzylamino)methyl]benzonitrile

C21H19N3 — CID 118686869

IUPAC3-[(2-aminophenyl)-(benzylamino)methyl]benzonitrile
SMILESN#Cc1cccc(C(NCc2ccccc2)c2ccccc2N)c1
InChIInChI=1S/C21H19N3/c22-14-17-9-6-10-18(13-17)21(19-11-4-5-12-20(19)23)24-15-16-7-2-1-3-8-16/h1-13,21,24H,15,23H2
InChIKeyBVHSZBSCXKJDEH-UHFFFAOYSA-N
MW313.40 g/mol
LogP4.02
Rot. Bonds5

About 3-[(2-aminophenyl)-(benzylamino)methyl]benzonitrile

3-[(2-aminophenyl)-(benzylamino)methyl]benzonitrile (PubChem CID 118686869) has the molecular formula C21H19N3 and a molecular weight of 313.40 g/mol. Its IUPAC name is 3-[(2-aminophenyl)-(benzylamino)methyl]benzonitrile.

Molecular Properties

Compound Name3-[(2-aminophenyl)-(benzylamino)methyl]benzonitrile
PubChem CID118686869
Molecular FormulaC21H19N3
Molecular Weight313.40 g/mol
Exact Mass313.16
IUPAC Name3-[(2-aminophenyl)-(benzylamino)methyl]benzonitrile
SMILESN#Cc1cccc(C(NCc2ccccc2)c2ccccc2N)c1
InChIInChI=1S/C21H19N3/c22-14-17-9-6-10-18(13-17)21(19-11-4-5-12-20(19)23)24-15-16-7-2-1-3-8-16/h1-13,21,24H,15,23H2
InChIKeyBVHSZBSCXKJDEH-UHFFFAOYSA-N
XLogP4.02
TPSA61.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-[[(4-fluorophenyl)methylamino]-phenylmethyl]aniline
CID 139982463
3-[(1R)-1-amino-2-phenylethyl]benzonitrile
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3-[(2-aminophenyl)sulfanylmethyl]benzonitrile
CID 24697197
3-[(pentan-3-ylamino)-phenylmethyl]benzonitrile
CID 139791723
(3-cyanophenyl)methyl 2-phenylpropanoate
CID 175581307
3-[[1-(2-fluorophenyl)ethylamino]methyl]benzonitrile
CID 42914218
N-[(3-cyanophenyl)methyl]-2-hydroxy-2-phenylacetamide
CID 103716734
3-[[1-(2-chlorophenyl)ethylamino]methyl]benzonitrile
CID 43181376
2-[1-(benzylamino)propyl]aniline
CID 12628946
3-(3-amino-2-phenylpropyl)benzonitrile
CID 82140960
3-[[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]methyl]benzonitrile
CID 104922914
3-[(1R,2S)-1-amino-2-hydroxy-3-phenylpropyl]benzonitrile;hydrochloride
CID 171261456

Frequently Asked Questions

What is the IUPAC name of 3-[(2-aminophenyl)-(benzylamino)methyl]benzonitrile?
The IUPAC name of 3-[(2-aminophenyl)-(benzylamino)methyl]benzonitrile (CID 118686869) is 3-[(2-aminophenyl)-(benzylamino)methyl]benzonitrile.
What is the SMILES notation for 3-[(2-aminophenyl)-(benzylamino)methyl]benzonitrile?
The canonical SMILES for 3-[(2-aminophenyl)-(benzylamino)methyl]benzonitrile is N#Cc1cccc(C(NCc2ccccc2)c2ccccc2N)c1.
What is the InChIKey of 3-[(2-aminophenyl)-(benzylamino)methyl]benzonitrile?
The InChIKey is BVHSZBSCXKJDEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3/c22-14-17-9-6-10-18(13-17)21(19-11-4-5-12-20(19)23)24-15-16-7-2-1-3-8-16/h1-13,21,24H,15,23H2.
What are the key properties of 3-[(2-aminophenyl)-(benzylamino)methyl]benzonitrile?
3-[(2-aminophenyl)-(benzylamino)methyl]benzonitrile has a molecular weight of 313.40 g/mol, XLogP of 4.02, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-aminophenyl)-(benzylamino)methyl]benzonitrile is sourced from PubChem (CID 118686869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).