N-[4-ethoxy-3-(hydroxymethyl)phenyl]prop-2-enamide

• ChemBase ID: 284388
• Molecular Formular: C12H15NO3
• Molecular Mass: 221.2524
• Monoisotopic Mass: 221.10519335
• SMILES: c1(c(ccc(NC(=O)C=C)c1)OCC)CO
• Canonical SMILES: CCOc1ccc(cc1CO)NC(=O)C=C
• InChI: InChI=1S/C12H15NO3/c1-3-12(15)13-10-5-6-11(16-4-2)9(7-10)8-14/h3,5-7,14H,1,4,8H2,2H3,(H,13,15)
• InChIKey: DVKJJPNTGKIAKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-ethoxy-3-(hydroxymethyl)phenyl]prop-2-enamide
• IUPAC Traditional name: N-[4-ethoxy-3-(hydroxymethyl)phenyl]prop-2-enamide
• Synonyms: N-[4-ethoxy-3-(hydroxymethyl)phenyl]prop-2-enamide

Database IDs

• MDL Number: MFCD12813735
• PubChem SID: 180669919
• PubChem CID: 54595963

CALCULATED PROPERTIES

• Acid pKa: 14.522521
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.399036
• LogD (pH = 7.4): 1.399036
• Log P: 1.3990362
• Molar Refractivity: 63.5964 cm^3
• Polarizability: 23.624386 Å^3
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 129 - 131°C
• Hydrophobicity(logP): 0.982

Product Information

• Purity: 95%