(1R,2R)-2-{[benzyl(2H3)methylamino]methyl}-1-(3-methoxyphenyl)cyclohexan-1-ol

• ChemBase ID: 161493
• Molecular Formular: C22H29NO2
• Molecular Mass: 339.47116
• Monoisotopic Mass: 339.21982917
• SMILES: C1CCC[C@@]([C@H]1CN(Cc1ccccc1)C)(c1cc(ccc1)OC)O
• Canonical SMILES: COc1cccc(c1)[C@@]1(O)CCCC[C@@H]1CN(Cc1ccccc1)C
• InChI: InChI=1S/C22H29NO2/c1-23(16-18-9-4-3-5-10-18)17-20-11-6-7-14-22(20,24)19-12-8-13-21(15-19)25-2/h3-5,8-10,12-13,15,20,24H,6-7,11,14,16-17H2,1-2H3/t20-,22+/m1/s1
• InChIKey: BDLHYNRDCFWMAA-IRLDBZIGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2R)-2-{[benzyl(^2H₃)methylamino]methyl}-1-(3-methoxyphenyl)cyclohexan-1-ol
• IUPAC Traditional name: (1R,2R)-2-{[benzyl(^2H₃)methylamino]methyl}-1-(3-methoxyphenyl)cyclohexan-1-ol
• Synonyms: 1-(3-Methoxyphenyl)-2-[[methyl(phenylmethyl)amino]methyl]-cyclohexanol; rac N-Benzyl-N-desmethyl Tramadol-d3

Database IDs

• PubChem SID: 162255628
• PubChem CID: 71313807

CALCULATED PROPERTIES

• Acid pKa: 13.795189
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.8372616
• LogD (pH = 7.4): 2.2425444
• Log P: 4.1743345
• Molar Refractivity: 102.8818 cm^3
• Polarizability: 40.45921 Å^3
• Polar Surface Area: 32.7 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Dimethyl Sulfoxide
• Apperance: Light Yellow Oil

DETAILS

Toronto Research Chemicals - B234922

Tramadol analog.