3-[(2R,3R)-2-methyl-1-(methylamino)pentan-3-yl]phenol

• ChemBase ID: 166584
• Molecular Formular: C13H21NO
• Molecular Mass: 207.31194
• Monoisotopic Mass: 207.1623143
• SMILES: c1(cccc(c1)[C@@H]([C@H](CNC)C)CC)O
• Canonical SMILES: CNC[C@@H]([C@H](c1cccc(c1)O)CC)C
• InChI: InChI=1S/C13H21NO/c1-4-13(10(2)9-14-3)11-6-5-7-12(15)8-11/h5-8,10,13-15H,4,9H2,1-3H3/t10-,13+/m0/s1
• InChIKey: PQQINTFVECNXLC-GXFFZTMASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2R,3R)-2-methyl-1-(methylamino)pentan-3-yl]phenol
• IUPAC Traditional name: 3-[(2R,3R)-2-methyl-1-(methylamino)pentan-3-yl]phenol
• Synonyms: N-Desmethyl Tapentadol

Database IDs

• PubChem SID: 162260717
• PubChem CID: 71159880

CALCULATED PROPERTIES

• Acid pKa: 9.875674
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.17288
• LogD (pH = 7.4): 0.30591005
• Log P: 2.311003
• Molar Refractivity: 64.2641 cm^3
• Polarizability: 25.30008 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - D294000

A possible metabolite of Tapentadol (T007200).