2-[(dibenzylamino)methyl]-1-(3-methoxyphenyl)cyclohexan-1-ol hydrobromide

• ChemBase ID: 166868
• Molecular Formular: C28H34BrNO2
• Molecular Mass: 496.47906
• Monoisotopic Mass: 495.17729133
• SMILES: C1CCCC(C1CN(Cc1ccccc1)Cc1ccccc1)(c1cc(ccc1)OC)O.Br
• Canonical SMILES: COc1cccc(c1)C1(O)CCCCC1CN(Cc1ccccc1)Cc1ccccc1.Br
• InChI: InChI=1S/C28H33NO2.BrH/c1-31-27-17-10-16-25(19-27)28(30)18-9-8-15-26(28)22-29(20-23-11-4-2-5-12-23)21-24-13-6-3-7-14-24;/h2-7,10-14,16-17,19,26,30H,8-9,15,18,20-22H2,1H3;1H
• InChIKey: VYMNGNRECPJKRO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(dibenzylamino)methyl]-1-(3-methoxyphenyl)cyclohexan-1-ol hydrobromide
• IUPAC Traditional name: 2-[(dibenzylamino)methyl]-1-(3-methoxyphenyl)cyclohexan-1-ol hydrobromide
• Synonyms: 2-[[Bis(phenylmethyl)amino]methyl]-1-(3-methoxyphenyl)cyclohexanol Hydrochloride; trans-(+/-)-2-[(N,N-Dibenzylamino)methyl]-1-(3-methoxyphenyl)cyclohexanol Hydrobromide

Database IDs

• CAS Number: 66170-21-6
• PubChem SID: 162261001
• PubChem CID: 71315912

CALCULATED PROPERTIES

• Acid pKa: 13.795153
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.5844452
• LogD (pH = 7.4): 4.032839
• Log P: 5.8988075
• Molar Refractivity: 127.4944 cm^3
• Polarizability: 50.08886 Å^3
• Polar Surface Area: 32.7 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethanol; Methanol,
• Apperance: Off-White Solid
• Melting Point: 235-237°C

DETAILS

Toronto Research Chemicals - D416970

A metabolite of Tramadol.

REFERENCES

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