(2R,3R)-3-(3-hydroxyphenyl)-N,N,2-trimethylpentanamine oxide

• ChemBase ID: 178078
• Molecular Formular: C14H23NO2
• Molecular Mass: 237.33792
• Monoisotopic Mass: 237.17287898
• SMILES: c1(cccc(c1)[C@@H]([C@H](C[N+]([O-])(C)C)C)CC)O
• Canonical SMILES: CC[C@H]([C@H](C[N+](C)(C)[O-])C)c1cccc(c1)O
• InChI: InChI=1S/C14H23NO2/c1-5-14(11(2)10-15(3,4)17)12-7-6-8-13(16)9-12/h6-9,11,14,16H,5,10H2,1-4H3/t11-,14+/m0/s1
• InChIKey: QJMYEQICSAOVMO-SMDDNHRTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3R)-3-(3-hydroxyphenyl)-N,N,2-trimethylpentanamine oxide
• IUPAC Traditional name: (2R,3R)-3-(3-hydroxyphenyl)-N,N,2-trimethylpentanamine oxide
• Synonyms: Tapentadol N-Oxide

Database IDs

• CAS Number: 1346601-17-9
• PubChem SID: 164233988
• PubChem CID: 71752325

CALCULATED PROPERTIES

• Acid pKa: 9.453991
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.3137853
• LogD (pH = 7.4): 2.312662
• Log P: 2.3164926
• Molar Refractivity: 71.6037 cm^3
• Polarizability: 27.319397 Å^3
• Polar Surface Area: 47.11 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - T007215

A metabolite of Tapentadol (T007200).