N-[(4-chlorophenyl)methyl]cyclohexanamine

• ChemBase ID: 310781
• Molecular Formular: C13H18ClN
• Molecular Mass: 223.74172
• Monoisotopic Mass: 223.11277726
• SMILES: N(Cc1ccc(Cl)cc1)C1CCCCC1
• Canonical SMILES: Clc1ccc(cc1)CNC1CCCCC1
• InChI: InChI=1S/C13H18ClN/c14-12-8-6-11(7-9-12)10-15-13-4-2-1-3-5-13/h6-9,13,15H,1-5,10H2
• InChIKey: BRAAMEFOGGQBFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-chlorophenyl)methyl]cyclohexanamine
• IUPAC Traditional name: N-[(4-chlorophenyl)methyl]cyclohexanamine
• Synonyms: (4-chlorobenzyl)cyclohexylamine

Database IDs

• CAS Number: 46459-32-9
• MDL Number: MFCD00716859

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.7176203
• LogD (pH = 7.4): 1.444364
• Log P: 3.9349098
• Molar Refractivity: 65.125 cm^3
• Polarizability: 25.883522 Å^3
• Polar Surface Area: 12.03 Å^2