N-[(2-chlorophenyl)methyl]cyclohexanamine

• ChemBase ID: 29062
• Molecular Formular: C13H18ClN
• Molecular Mass: 223.74172
• Monoisotopic Mass: 223.11277726
• SMILES: c1(CNC2CCCCC2)c(Cl)cccc1
• Canonical SMILES: Clc1ccccc1CNC1CCCCC1
• InChI: InChI=1S/C13H18ClN/c14-13-9-5-4-6-11(13)10-15-12-7-2-1-3-8-12/h4-6,9,12,15H,1-3,7-8,10H2
• InChIKey: LMTAAEZJLLIHMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-chlorophenyl)methyl]cyclohexanamine
• IUPAC Traditional name: N-[(2-chlorophenyl)methyl]cyclohexanamine
• Synonyms: N-(2-Chlorobenzyl)cyclohexanamine

Database IDs

• MDL Number: MFCD03210838
• PubChem SID: 160992369
• PubChem CID: 4722373

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.79365903
• LogD (pH = 7.4): 2.0254095
• Log P: 3.9349098
• Molar Refractivity: 65.125 cm^3
• Polarizability: 25.888199 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false