2-amino-1-[4-(benzyloxy)-3-methoxyphenyl]ethan-1-ol

• ChemBase ID: 161811
• Molecular Formular: C16H19NO3
• Molecular Mass: 273.32696
• Monoisotopic Mass: 273.13649347
• SMILES: c1ccc(cc1)COc1ccc(cc1OC)C(CN)O
• Canonical SMILES: NCC(c1ccc(c(c1)OC)OCc1ccccc1)O
• InChI: InChI=1S/C16H19NO3/c1-19-16-9-13(14(18)10-17)7-8-15(16)20-11-12-5-3-2-4-6-12/h2-9,14,18H,10-11,17H2,1H3
• InChIKey: VPBRTSGNLMOOQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-1-[4-(benzyloxy)-3-methoxyphenyl]ethan-1-ol
• IUPAC Traditional name: 2-amino-1-[4-(benzyloxy)-3-methoxyphenyl]ethanol
• Synonyms: α-(Aminomethyl)-3-methoxy-4-(phenylmethoxy)-benzenemethanol; 2-(4-Benzyloxy-2-methoxyphenyl)-2-hydroxy-ethylamine

Database IDs

• CAS Number: 60372-08-9
• PubChem SID: 162255946
• PubChem CID: 15327373

CALCULATED PROPERTIES

• Acid pKa: 14.078916
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.0581214
• LogD (pH = 7.4): 0.15780593
• Log P: 1.8778099
• Molar Refractivity: 78.0329 cm^3
• Polarizability: 30.778502 Å^3
• Polar Surface Area: 64.71 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Off-White Powder

DETAILS

Toronto Research Chemicals - B286535

Used in the preparation of Sevanine.