[(4-chlorophenyl)methyl][2-(cyclohex-1-en-1-yl)ethyl]amine hydrochloride

• ChemBase ID: 21795
• Molecular Formular: C15H21Cl2N
• Molecular Mass: 286.23994
• Monoisotopic Mass: 285.10510504
• SMILES: C1(=CCCCC1)CCNCc1ccc(Cl)cc1.Cl
• Canonical SMILES: Clc1ccc(cc1)CNCCC1=CCCCC1.Cl
• InChI: InChI=1S/C15H20ClN.ClH/c16-15-8-6-14(7-9-15)12-17-11-10-13-4-2-1-3-5-13;/h4,6-9,17H,1-3,5,10-12H2;1H
• InChIKey: GBBMDRQWKLWEJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(4-chlorophenyl)methyl][2-(cyclohex-1-en-1-yl)ethyl]amine hydrochloride
• IUPAC Traditional name: [(4-chlorophenyl)methyl][2-(cyclohex-1-en-1-yl)ethyl]amine hydrochloride
• Synonyms: N-(4-Chlorobenzyl)-2-(1-cyclohexen-1-yl)-1-ethanamine hydrochloride

Database IDs

• MDL Number: MFCD03930952
• PubChem SID: 160985102
• PubChem CID: 11948833

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.0129809
• LogD (pH = 7.4): 1.9438136
• Log P: 4.210958
• Molar Refractivity: 75.3838 cm^3
• Polarizability: 29.337708 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false