1-[4-(benzyloxy)phenyl]-2-(methylamino)(1,2-13C2)ethan-1-ol

• ChemBase ID: 173252
• Molecular Formular: C16H19NO2
• Molecular Mass: 260.30627857
• Monoisotopic Mass: 260.14532342
• SMILES: c1cc(ccc1[13CH](O)[13CH2][15NH]C)OCc1ccccc1
• Canonical SMILES: C[15NH][13CH2][13CH](c1ccc(cc1)OCc1ccccc1)O
• InChI: InChI=1S/C16H19NO2/c1-17-11-16(18)14-7-9-15(10-8-14)19-12-13-5-3-2-4-6-13/h2-10,16-18H,11-12H2,1H3/i11+1,16+1,17+1
• InChIKey: OJLDKTDDGHUVLX-FXTRTJNRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(benzyloxy)phenyl]-2-(methylamino)(1,2-^1^3C₂)ethan-1-ol
• IUPAC Traditional name: 1-[4-(benzyloxy)phenyl]-2-(methylamino)(1,2-^1^3C₂)ethanol
• Synonyms: α-[(Methylamino)methyl]-4-(phenylmethoxy)benzenemethanol; 2-Methylamino-1-(4'-benzyloxyphenyl)phenyl)ethanol-13C2,15N

Database IDs

• CAS Number: 1219216-73-5
• PubChem SID: 164229162
• PubChem CID: 45039750

CALCULATED PROPERTIES

• Acid pKa: 14.124938
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.69253653
• LogD (pH = 7.4): 0.46231136
• Log P: 2.4680614
• Molar Refractivity: 76.3443 cm^3
• Polarizability: 30.119928 Å^3
• Polar Surface Area: 41.49 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol
• Apperance: White Solid