3-{2-[benzyl(2H3)methylamino]-1-hydroxyethyl}phenol

• ChemBase ID: 161928
• Molecular Formular: C16H19NO2
• Molecular Mass: 257.32756
• Monoisotopic Mass: 257.14157885
• SMILES: c1(cccc(c1)C(CN(Cc1ccccc1)C)O)O
• Canonical SMILES: CN(CC(c1cccc(c1)O)O)Cc1ccccc1
• InChI: InChI=1S/C16H19NO2/c1-17(11-13-6-3-2-4-7-13)12-16(19)14-8-5-9-15(18)10-14/h2-10,16,18-19H,11-12H2,1H3
• InChIKey: JBBZPOHBHNEKIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-[benzyl(^2H₃)methylamino]-1-hydroxyethyl}phenol
• IUPAC Traditional name: 3-{2-[benzyl(^2H₃)methylamino]-1-hydroxyethyl}phenol
• Synonyms: 3-Hydroxy-α-[[(methyl-d3)(phenylmethyl)amino]methyl]benzenemethanol; rac Benzyl Phenylephrine-d3(Phenylephrine Impurity D)

Database IDs

• PubChem SID: 162256063
• PubChem CID: 71313919

CALCULATED PROPERTIES

• Acid pKa: 9.483466
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.41364023
• LogD (pH = 7.4): 1.2384146
• Log P: 2.317751
• Molar Refractivity: 77.1567 cm^3
• Polarizability: 30.048496 Å^3
• Polar Surface Area: 43.7 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - B288632

Impurity D of Phenylephrine (P320640).