(1S,2S)-2-(aminomethyl)-1-(3-methoxyphenyl)cyclohexan-1-ol

• ChemBase ID: 162259
• Molecular Formular: C14H21NO2
• Molecular Mass: 235.32204
• Monoisotopic Mass: 235.15722892
• SMILES: C1CCC[C@]([C@@H]1CN)(c1cc(ccc1)OC)O
• Canonical SMILES: NC[C@@H]1CCCC[C@@]1(O)c1cccc(c1)OC
• InChI: InChI=1S/C14H21NO2/c1-17-13-7-4-6-11(9-13)14(16)8-3-2-5-12(14)10-15/h4,6-7,9,12,16H,2-3,5,8,10,15H2,1H3/t12-,14+/m0/s1
• InChIKey: QNPPIKMBCJUUTG-GXTWGEPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2S)-2-(aminomethyl)-1-(3-methoxyphenyl)cyclohexan-1-ol
• IUPAC Traditional name: (1S,2S)-2-(aminomethyl)-1-(3-methoxyphenyl)cyclohexan-1-ol
• Synonyms: (1S,2S)-2-(Aminomethyl)-1-(3-methoxyphenyl)-cyclohexanol; (-)-N,N-Bisdesmethyl Tramadol

Database IDs

• PubChem SID: 162256394
• PubChem CID: 40424854

CALCULATED PROPERTIES

• Acid pKa: 13.796064
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.368632
• LogD (pH = 7.4): -0.5727777
• Log P: 1.6342331
• Molar Refractivity: 68.1999 cm^3
• Polarizability: 27.150063 Å^3
• Polar Surface Area: 55.48 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethyl Acetate; Methanol
• Apperance: Pale Yellow Oil

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - B426100

A optically active metabolite of Tramadol.

REFERENCES

• Lintz, V.W., et al.: Arzneim.-Forsch./Drug Res., 31, II, 11, 1932 (1981)