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

• ChemBase ID: 21802
• Molecular Formular: C16H24ClN
• Molecular Mass: 265.82146
• Monoisotopic Mass: 265.15972745
• SMILES: C1(=CCCCC1)CCNCc1c(C)cccc1.Cl
• Canonical SMILES: Cc1ccccc1CNCCC1=CCCCC1.Cl
• InChI: InChI=1S/C16H23N.ClH/c1-14-7-5-6-10-16(14)13-17-12-11-15-8-3-2-4-9-15;/h5-8,10,17H,2-4,9,11-13H2,1H3;1H
• InChIKey: QRBWKGKNIFFPNH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(cyclohex-1-en-1-yl)ethyl][(2-methylphenyl)methyl]amine hydrochloride
• IUPAC Traditional name: [2-(cyclohex-1-en-1-yl)ethyl][(2-methylphenyl)methyl]amine hydrochloride
• Synonyms: 2-(1-Cyclohexen-1-yl)-N-(2-methylbenzyl)-1-ethanamine hydrochloride

Database IDs

• MDL Number: MFCD03930965
• PubChem SID: 160985109
• PubChem CID: 16641249

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.9066539
• LogD (pH = 7.4): 1.6804172
• Log P: 4.1203346
• Molar Refractivity: 75.6202 cm^3
• Polarizability: 29.314999 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