3-amino-4-[(4-chlorophenyl)methylamino]benzonitrile

C14H12ClN3 — CID 43517989

IUPAC3-amino-4-[(4-chlorophenyl)methylamino]benzonitrile
SMILESN#Cc1ccc(NCc2ccc(Cl)cc2)c(N)c1
InChIInChI=1S/C14H12ClN3/c15-12-4-1-10(2-5-12)9-18-14-6-3-11(8-16)7-13(14)17/h1-7,18H,9,17H2
InChIKeyOAZMZYOTBGWLQC-UHFFFAOYSA-N
MW257.72 g/mol
LogP3.41
Rot. Bonds3

About 3-amino-4-[(4-chlorophenyl)methylamino]benzonitrile

3-amino-4-[(4-chlorophenyl)methylamino]benzonitrile (PubChem CID 43517989) has the molecular formula C14H12ClN3 and a molecular weight of 257.72 g/mol. Its IUPAC name is 3-amino-4-[(4-chlorophenyl)methylamino]benzonitrile.

Molecular Properties

Compound Name3-amino-4-[(4-chlorophenyl)methylamino]benzonitrile
PubChem CID43517989
Molecular FormulaC14H12ClN3
Molecular Weight257.72 g/mol
Exact Mass257.07
IUPAC Name3-amino-4-[(4-chlorophenyl)methylamino]benzonitrile
SMILESN#Cc1ccc(NCc2ccc(Cl)cc2)c(N)c1
InChIInChI=1S/C14H12ClN3/c15-12-4-1-10(2-5-12)9-18-14-6-3-11(8-16)7-13(14)17/h1-7,18H,9,17H2
InChIKeyOAZMZYOTBGWLQC-UHFFFAOYSA-N
XLogP3.41
TPSA61.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.72
LogP ≤ 53.41
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

3-amino-4-[(4-fluorophenyl)methylamino]benzonitrile
CID 43518027
4-[(2-bromo-4-chloroanilino)methyl]benzonitrile
CID 81262865
1-N-[(4-bromophenyl)methyl]-4-chlorobenzene-1,2-diamine
CID 14953000
3-chloro-4-[(4-ethylphenyl)methylamino]benzonitrile
CID 106899839
4-[[5-chloro-2-(dimethylamino)anilino]methyl]benzonitrile
CID 43231331
4-[(2-amino-5-fluoro-4-iodoanilino)methyl]benzonitrile
CID 66102073
2-N-[(4-chlorophenyl)methyl]benzene-1,2-diamine
CID 15680100
4-[(4-chlorophenyl)methylamino]-3,5-difluorobenzonitrile
CID 78981100
3-amino-4-(2,2-difluoroethylamino)benzonitrile
CID 115405395
4-chloro-1-N-[(3,4-dichlorophenyl)methyl]benzene-1,2-diamine
CID 14953004
3-amino-4-(2-phenylethylamino)benzonitrile
CID 43518024
4-[(2-amino-5-fluoroanilino)methyl]benzonitrile
CID 62377489

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[(4-chlorophenyl)methylamino]benzonitrile?
The IUPAC name of 3-amino-4-[(4-chlorophenyl)methylamino]benzonitrile (CID 43517989) is 3-amino-4-[(4-chlorophenyl)methylamino]benzonitrile.
What is the SMILES notation for 3-amino-4-[(4-chlorophenyl)methylamino]benzonitrile?
The canonical SMILES for 3-amino-4-[(4-chlorophenyl)methylamino]benzonitrile is N#Cc1ccc(NCc2ccc(Cl)cc2)c(N)c1.
What is the InChIKey of 3-amino-4-[(4-chlorophenyl)methylamino]benzonitrile?
The InChIKey is OAZMZYOTBGWLQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClN3/c15-12-4-1-10(2-5-12)9-18-14-6-3-11(8-16)7-13(14)17/h1-7,18H,9,17H2.
What are the key properties of 3-amino-4-[(4-chlorophenyl)methylamino]benzonitrile?
3-amino-4-[(4-chlorophenyl)methylamino]benzonitrile has a molecular weight of 257.72 g/mol, XLogP of 3.41, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[(4-chlorophenyl)methylamino]benzonitrile is sourced from PubChem (CID 43517989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).