2-[(4-chlorophenyl)methyl]-4-(propan-2-yl)cyclohexan-1-amine

• ChemBase ID: 247647
• Molecular Formular: C16H24ClN
• Molecular Mass: 265.82146
• Monoisotopic Mass: 265.15972745
• SMILES: C1(CC(CCC1N)C(C)C)Cc1ccc(Cl)cc1
• Canonical SMILES: CC(C1CCC(C(C1)Cc1ccc(cc1)Cl)N)C
• InChI: InChI=1S/C16H24ClN/c1-11(2)13-5-8-16(18)14(10-13)9-12-3-6-15(17)7-4-12/h3-4,6-7,11,13-14,16H,5,8-10,18H2,1-2H3
• InChIKey: FUZAJAHTRAMWEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-chlorophenyl)methyl]-4-(propan-2-yl)cyclohexan-1-amine
• IUPAC Traditional name: 2-[(4-chlorophenyl)methyl]-4-isopropylcyclohexan-1-amine
• Synonyms: 2-[(4-chlorophenyl)methyl]-4-(propan-2-yl)cyclohexan-1-amine

Database IDs

• MDL Number: MFCD18573176
• PubChem SID: 164303557
• PubChem CID: 63401329

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.7135255
• LogD (pH = 7.4): 2.0604916
• Log P: 4.7398086
• Molar Refractivity: 78.6036 cm^3
• Polarizability: 31.340885 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 5.464

Product Information

• Purity: 95%