N-[2-(4-chlorophenyl)ethyl]cyclohexanamine

• ChemBase ID: 29066
• Molecular Formular: C14H20ClN
• Molecular Mass: 237.7683
• Monoisotopic Mass: 237.12842733
• SMILES: N(CCc1ccc(Cl)cc1)C1CCCCC1
• Canonical SMILES: Clc1ccc(cc1)CCNC1CCCCC1
• InChI: InChI=1S/C14H20ClN/c15-13-8-6-12(7-9-13)10-11-16-14-4-2-1-3-5-14/h6-9,14,16H,1-5,10-11H2
• InChIKey: HXBLEGJVSWMTFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(4-chlorophenyl)ethyl]cyclohexanamine
• IUPAC Traditional name: N-[2-(4-chlorophenyl)ethyl]cyclohexanamine
• Synonyms: N-(4-Chlorophenethyl)cyclohexanamine

Database IDs

• MDL Number: MFCD10687703
• PubChem SID: 160992373
• PubChem CID: 28308293

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.9892437
• LogD (pH = 7.4): 1.3651252
• Log P: 4.223571
• Molar Refractivity: 69.88 cm^3
• Polarizability: 27.650028 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