{[2-(3-methoxyphenyl)cyclohex-1-en-1-yl]methyl}dimethylamine hydrochloride

• ChemBase ID: 71214
• Molecular Formular: C16H24ClNO
• Molecular Mass: 281.82086
• Monoisotopic Mass: 281.15464207
• SMILES: C1(=C(CCCC1)c1cccc(c1)OC)CN(C)C.Cl
• Canonical SMILES: COc1cccc(c1)C1=C(CCCC1)CN(C)C.Cl
• InChI: InChI=1S/C16H23NO.ClH/c1-17(2)12-14-7-4-5-10-16(14)13-8-6-9-15(11-13)18-3;/h6,8-9,11H,4-5,7,10,12H2,1-3H3;1H
• InChIKey: HRDKNHRQACZKLL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[2-(3-methoxyphenyl)cyclohex-1-en-1-yl]methyl}dimethylamine hydrochloride
• IUPAC Traditional name: {[2-(3-methoxyphenyl)cyclohex-1-en-1-yl]methyl}dimethylamine hydrochloride
• Synonyms: 2-(3-Methoxyphenyl)-N,N-dimethyl-1-cyclohexene-1-methanamine hydrochloride

Database IDs

• CAS Number: 73825-64-6
• PubChem SID: 162036814
• PubChem CID: 71299213

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.18875633
• LogD (pH = 7.4): 1.8268542
• Log P: 3.3350544
• Molar Refractivity: 77.3463 cm^3
• Polarizability: 30.095488 Å^3
• Polar Surface Area: 12.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false