3-[(2-amino-3-chloroanilino)methyl]benzonitrile

C14H12ClN3 — CID 113458616

IUPAC3-[(2-amino-3-chloroanilino)methyl]benzonitrile
SMILESN#Cc1cccc(CNc2cccc(Cl)c2N)c1
InChIInChI=1S/C14H12ClN3/c15-12-5-2-6-13(14(12)17)18-9-11-4-1-3-10(7-11)8-16/h1-7,18H,9,17H2
InChIKeyWABGZYQWLJYSMS-UHFFFAOYSA-N
MW257.72 g/mol
LogP3.41
Rot. Bonds3

About 3-[(2-amino-3-chloroanilino)methyl]benzonitrile

3-[(2-amino-3-chloroanilino)methyl]benzonitrile (PubChem CID 113458616) has the molecular formula C14H12ClN3 and a molecular weight of 257.72 g/mol. Its IUPAC name is 3-[(2-amino-3-chloroanilino)methyl]benzonitrile.

Molecular Properties

Compound Name3-[(2-amino-3-chloroanilino)methyl]benzonitrile
PubChem CID113458616
Molecular FormulaC14H12ClN3
Molecular Weight257.72 g/mol
Exact Mass257.07
IUPAC Name3-[(2-amino-3-chloroanilino)methyl]benzonitrile
SMILESN#Cc1cccc(CNc2cccc(Cl)c2N)c1
InChIInChI=1S/C14H12ClN3/c15-12-5-2-6-13(14(12)17)18-9-11-4-1-3-10(7-11)8-16/h1-7,18H,9,17H2
InChIKeyWABGZYQWLJYSMS-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-[(4-amino-2-chloroanilino)methyl]benzonitrile
CID 62312004
3-chloro-1-N-[(3-chlorophenyl)methyl]benzene-1,2-diamine
CID 113458621
[3-[(2-amino-3-chloroanilino)methyl]phenyl]methanol
CID 107231829
3-[[(3-chloro-4-pyridinyl)amino]methyl]benzonitrile
CID 79840330
2-[(3-aminophenyl)methylamino]-6-chlorobenzonitrile
CID 62500403
5-bromo-2-[(3-cyanophenyl)methylamino]benzonitrile
CID 82708745
3-[(3-bromo-2-methylanilino)methyl]benzonitrile
CID 103731134
N-[3-chloro-4-[(3-cyanophenyl)methylamino]phenyl]acetamide
CID 71978101
5-amino-2-[(3-cyanophenyl)methylamino]benzamide
CID 62315337
3-[[(6-amino-2-pyridinyl)amino]methyl]benzonitrile
CID 80647387
3-amino-4-[(3-cyanophenyl)methylamino]benzenesulfonamide
CID 62312013
3-amino-4-[(3-cyanophenyl)methylamino]benzamide
CID 62312022

Frequently Asked Questions

What is the IUPAC name of 3-[(2-amino-3-chloroanilino)methyl]benzonitrile?
The IUPAC name of 3-[(2-amino-3-chloroanilino)methyl]benzonitrile (CID 113458616) is 3-[(2-amino-3-chloroanilino)methyl]benzonitrile.
What is the SMILES notation for 3-[(2-amino-3-chloroanilino)methyl]benzonitrile?
The canonical SMILES for 3-[(2-amino-3-chloroanilino)methyl]benzonitrile is N#Cc1cccc(CNc2cccc(Cl)c2N)c1.
What is the InChIKey of 3-[(2-amino-3-chloroanilino)methyl]benzonitrile?
The InChIKey is WABGZYQWLJYSMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClN3/c15-12-5-2-6-13(14(12)17)18-9-11-4-1-3-10(7-11)8-16/h1-7,18H,9,17H2.
What are the key properties of 3-[(2-amino-3-chloroanilino)methyl]benzonitrile?
3-[(2-amino-3-chloroanilino)methyl]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-[(2-amino-3-chloroanilino)methyl]benzonitrile is sourced from PubChem (CID 113458616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).