2-cyano-3-(dimethylamino)-N-[(4-methylphenyl)methyl]prop-2-enamide

• ChemBase ID: 276443
• Molecular Formular: C14H17N3O
• Molecular Mass: 243.30428
• Monoisotopic Mass: 243.13716218
• SMILES: C(=C\N(C)C)(/C(=O)NCc1ccc(cc1)C)\C#N
• Canonical SMILES: N#C/C(=C\N(C)C)/C(=O)NCc1ccc(cc1)C
• InChI: InChI=1S/C14H17N3O/c1-11-4-6-12(7-5-11)9-16-14(18)13(8-15)10-17(2)3/h4-7,10H,9H2,1-3H3,(H,16,18)
• InChIKey: NZWZTTXIMSMNJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyano-3-(dimethylamino)-N-[(4-methylphenyl)methyl]prop-2-enamide
• IUPAC Traditional name: 2-cyano-3-(dimethylamino)-N-[(4-methylphenyl)methyl]prop-2-enamide
• Synonyms: 2-cyano-3-(dimethylamino)-N-[(4-methylphenyl)methyl]prop-2-enamide

Database IDs

• MDL Number: MFCD19382190
• PubChem SID: 164332353
• PubChem CID: 54594190

CALCULATED PROPERTIES

• Acid pKa: 9.724905
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5866686
• LogD (pH = 7.4): 1.5856408
• Log P: 1.5874689
• Molar Refractivity: 72.4222 cm^3
• Polarizability: 26.923607 Å^3
• Polar Surface Area: 56.13 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 135 - 137°C
• Hydrophobicity(logP): 1.642

Product Information

• Purity: 95%