[3-(4-chlorophenyl)phenyl]methanamine hydrochloride

• ChemBase ID: 76124
• Molecular Formular: C13H13Cl2N
• Molecular Mass: 254.15502
• Monoisotopic Mass: 253.04250478
• SMILES: Clc1ccc(cc1)c1cccc(c1)CN.Cl
• Canonical SMILES: NCc1cccc(c1)c1ccc(cc1)Cl.Cl
• InChI: InChI=1S/C13H12ClN.ClH/c14-13-6-4-11(5-7-13)12-3-1-2-10(8-12)9-15;/h1-8H,9,15H2;1H
• InChIKey: CSGLTGDPVNOESA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(4-chlorophenyl)phenyl]methanamine hydrochloride
• IUPAC Traditional name: [3-(4-chlorophenyl)phenyl]methanamine hydrochloride
• Synonyms: [3-(4-Chlorophenyl)phenyl]methylamine hydrochloride; 3-(4-Chlorophenyl)benzylamine hydrochloride; 3-(Aminomethyl)-4'-chlorobiphenyl hydrochloride

Database IDs

• MDL Number: MFCD02089422
• PubChem SID: 162041039
• PubChem CID: 17998849

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.36639163
• LogD (pH = 7.4): 1.336315
• Log P: 3.3502843
• Molar Refractivity: 64.4724 cm^3
• Polarizability: 26.58294 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant