benzyl[(2-chlorophenyl)methyl]amine

• ChemBase ID: 10941
• Molecular Formular: C14H14ClN
• Molecular Mass: 231.72066
• Monoisotopic Mass: 231.08147713
• SMILES: c1(c(Cl)cccc1)CNCc1ccccc1
• Canonical SMILES: Clc1ccccc1CNCc1ccccc1
• InChI: InChI=1S/C14H14ClN/c15-14-9-5-4-8-13(14)11-16-10-12-6-2-1-3-7-12/h1-9,16H,10-11H2
• InChIKey: RLPZBYLIRBRIPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl[(2-chlorophenyl)methyl]amine
• IUPAC Traditional name: benzyl[(2-chlorophenyl)methyl]amine
• Synonyms: Benzyl-(2-chloro-benzyl)-amine

Database IDs

• CAS Number: 67342-76-1
• MDL Number: MFCD00657915
• PubChem SID: 160974248
• PubChem CID: 790138

CALCULATED PROPERTIES

• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.1549424
• LogD (pH = 7.4): 2.863134
• Log P: 3.8601124
• Molar Refractivity: 68.7234 cm^3
• Polarizability: 27.020674 Å^3

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false