N-(3,4-dimethoxyphenyl)prop-2-enamide

• ChemBase ID: 285050
• Molecular Formular: C11H13NO3
• Molecular Mass: 207.22582
• Monoisotopic Mass: 207.08954328
• SMILES: C(=O)(Nc1cc(c(cc1)OC)OC)C=C
• Canonical SMILES: C=CC(=O)Nc1ccc(c(c1)OC)OC
• InChI: InChI=1S/C11H13NO3/c1-4-11(13)12-8-5-6-9(14-2)10(7-8)15-3/h4-7H,1H2,2-3H3,(H,12,13)
• InChIKey: NSDHSPKJBNEXJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3,4-dimethoxyphenyl)prop-2-enamide
• IUPAC Traditional name: N-(3,4-dimethoxyphenyl)prop-2-enamide
• Synonyms: N-(3,4-dimethoxyphenyl)prop-2-enamide

Database IDs

• MDL Number: MFCD12091173
• PubChem SID: 180670581
• PubChem CID: 43616315

CALCULATED PROPERTIES

• Acid pKa: 14.839407
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6519066
• LogD (pH = 7.4): 1.6519066
• Log P: 1.6519066
• Molar Refractivity: 58.4951 cm^3
• Polarizability: 21.849886 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 102 - 104°C
• Hydrophobicity(logP): 1.166

Product Information

• Purity: 95%