N-[3-(benzyloxy)-4-(hydroxymethyl)phenyl]acetamide

• ChemBase ID: 92351
• Molecular Formular: C16H17NO3
• Molecular Mass: 271.31108
• Monoisotopic Mass: 271.12084341
• SMILES: N(c1cc(c(cc1)CO)OCc1ccccc1)C(=O)C
• Canonical SMILES: OCc1ccc(cc1OCc1ccccc1)NC(=O)C
• InChI: InChI=1S/C16H17NO3/c1-12(19)17-15-8-7-14(10-18)16(9-15)20-11-13-5-3-2-4-6-13/h2-9,18H,10-11H2,1H3,(H,17,19)
• InChIKey: ZBXHTATUAZQODB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(benzyloxy)-4-(hydroxymethyl)phenyl]acetamide
• IUPAC Traditional name: N-[3-(benzyloxy)-4-(hydroxymethyl)phenyl]acetamide
• Synonyms: N-[3-(Benzyloxy)-4-(hydroxymethyl)phenyl]acetamide

Database IDs

• MDL Number: MFCD08543449
• PubChem SID: 162079049
• PubChem CID: 26967527

CALCULATED PROPERTIES

• Acid pKa: 13.850104
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.0104082
• LogD (pH = 7.4): 2.0104082
• Log P: 2.0104082
• Molar Refractivity: 78.8127 cm^3
• Polarizability: 29.76771 Å^3
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true