(2E)-3-(4-aminophenyl)-N-methylprop-2-enamide

• ChemBase ID: 45276
• Molecular Formular: C10H12N2O
• Molecular Mass: 176.21508
• Monoisotopic Mass: 176.09496301
• SMILES: C(=O)(/C=C/c1ccc(N)cc1)NC
• Canonical SMILES: CNC(=O)/C=C/c1ccc(cc1)N
• InChI: InChI=1S/C10H12N2O/c1-12-10(13)7-4-8-2-5-9(11)6-3-8/h2-7H,11H2,1H3,(H,12,13)/b7-4+
• InChIKey: TZMLKEOEFBYKPK-QPJJXVBHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(4-aminophenyl)-N-methylprop-2-enamide
• IUPAC Traditional name: (2E)-3-(4-aminophenyl)-N-methylprop-2-enamide
• Synonyms: 3-(4-Aminophenyl)-N-methylacrylamide

Database IDs

• MDL Number: MFCD12195850
• PubChem SID: 162050039
• PubChem CID: 44229261

CALCULATED PROPERTIES

• Acid pKa: 16.203693
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.7067894
• LogD (pH = 7.4): 0.7236741
• Log P: 0.72389376
• Molar Refractivity: 54.4792 cm^3
• Polarizability: 19.872637 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false