benzyl[(4-chlorophenyl)methyl]amine

• ChemBase ID: 13170
• Molecular Formular: C14H14ClN
• Molecular Mass: 231.72066
• Monoisotopic Mass: 231.08147713
• SMILES: c1(ccc(cc1)Cl)CNCc1ccccc1
• Canonical SMILES: Clc1ccc(cc1)CNCc1ccccc1
• InChI: InChI=1S/C14H14ClN/c15-14-8-6-13(7-9-14)11-16-10-12-4-2-1-3-5-12/h1-9,16H,10-11H2
• InChIKey: NLJKKSSMEUWPKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl[(4-chlorophenyl)methyl]amine
• IUPAC Traditional name: benzyl[(4-chlorophenyl)methyl]amine
• Synonyms: Benzyl-(4-chloro-benzyl)-amine

Database IDs

• CAS Number: 13541-00-9
• MDL Number: MFCD00716856
• PubChem SID: 160976477
• PubChem CID: 816344

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.81631726
• LogD (pH = 7.4): 2.2787883
• Log P: 3.8601124
• Molar Refractivity: 68.7234 cm^3
• Polarizability: 27.015936 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false