(1R)-2-[benzyl(methyl)amino]-1-(3,4-dimethoxyphenyl)ethan-1-ol

• ChemBase ID: 161580
• Molecular Formular: C18H23NO3
• Molecular Mass: 301.38012
• Monoisotopic Mass: 301.1677936
• SMILES: c1(c(ccc(c1)[C@H](CN(C)Cc1ccccc1)O)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)[C@H](CN(Cc1ccccc1)C)O
• InChI: InChI=1S/C18H23NO3/c1-19(12-14-7-5-4-6-8-14)13-16(20)15-9-10-17(21-2)18(11-15)22-3/h4-11,16,20H,12-13H2,1-3H3/t16-/m0/s1
• InChIKey: YPZJYLXZURECSA-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R)-2-[benzyl(methyl)amino]-1-(3,4-dimethoxyphenyl)ethan-1-ol
• IUPAC Traditional name: (1R)-2-[benzyl(methyl)amino]-1-(3,4-dimethoxyphenyl)ethanol
• Synonyms: (αR)-3,4-Dimethoxy-α-[(benzylmethylamino)methyl]benzenemethanol; N-Benzyl Normacromerine; N-Benzyl (-)-Normacromerine

Database IDs

• PubChem SID: 162255715
• PubChem CID: 39425262

CALCULATED PROPERTIES

• Acid pKa: 14.064464
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.42364657
• LogD (pH = 7.4): 1.234113
• Log P: 2.6934383
• Molar Refractivity: 88.1022 cm^3
• Polarizability: 34.46829 Å^3
• Polar Surface Area: 41.93 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - B285595

Protected Normacromerine.