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

• ChemBase ID: 246741
• Molecular Formular: C13H19Cl2N
• Molecular Mass: 260.20266
• Monoisotopic Mass: 259.08945497
• SMILES: C1(Cc2ccc(Cl)cc2)C(N)CCCC1.Cl
• Canonical SMILES: NC1CCCCC1Cc1ccc(cc1)Cl.Cl
• InChI: InChI=1S/C13H18ClN.ClH/c14-12-7-5-10(6-8-12)9-11-3-1-2-4-13(11)15;/h5-8,11,13H,1-4,9,15H2;1H
• InChIKey: YDJQACDSDHEJAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164302651
• PubChem CID: 71758065

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.69490904
• LogD (pH = 7.4): 1.0415391
• Log P: 3.721202
• Molar Refractivity: 64.9054 cm^3
• Polarizability: 25.805384 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.017

Product Information

• Purity: 95%