[(4-chlorophenyl)methyl](2-methylpropyl)amine

• ChemBase ID: 310782
• Molecular Formular: C11H16ClN
• Molecular Mass: 197.70444
• Monoisotopic Mass: 197.0971272
• SMILES: N(Cc1ccc(Cl)cc1)CC(C)C
• Canonical SMILES: CC(CNCc1ccc(cc1)Cl)C
• InChI: InChI=1S/C11H16ClN/c1-9(2)7-13-8-10-3-5-11(12)6-4-10/h3-6,9,13H,7-8H2,1-2H3
• InChIKey: HJCJKLVHXIFTPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(4-chlorophenyl)methyl](2-methylpropyl)amine
• IUPAC Traditional name: [(4-chlorophenyl)methyl](2-methylpropyl)amine
• Synonyms: (4-chlorobenzyl)isobutylamine

Database IDs

• CAS Number: 69957-81-9
• MDL Number: MFCD00716860

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.16566987
• LogD (pH = 7.4): 0.9320914
• Log P: 3.3799424
• Molar Refractivity: 57.855 cm^3
• Polarizability: 22.928875 Å^3
• Polar Surface Area: 12.03 Å^2