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

• ChemBase ID: 165697
• Molecular Formular: C16H23NO
• Molecular Mass: 245.35992
• Monoisotopic Mass: 245.17796436
• SMILES: C1CCCC(=C1CN(C)C)c1cc(ccc1)OC
• Canonical SMILES: COc1cccc(c1)C1=C(CCCC1)CN(C)C
• InChI: InChI=1S/C16H23NO/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
• InChIKey: FBIKAGZLTPYSQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 73825-64-6
• PubChem SID: 162259830
• PubChem CID: 3056665

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

DETAILS

Toronto Research Chemicals - D230380

Tramadol (T712500) impurity.

REFERENCES

• Kmetec, V., et al.: J. Pharm. Biomed. Anal., 32, 1061 (2003)