(2E)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enamide

• ChemBase ID: 250917
• Molecular Formular: C12H13N3O
• Molecular Mass: 215.25112
• Monoisotopic Mass: 215.10586205
• SMILES: C(=C\c1ccc(N(C)C)cc1)(/C(=O)N)\C#N
• Canonical SMILES: CN(c1ccc(cc1)/C=C(/C(=O)N)\C#N)C
• InChI: InChI=1S/C12H13N3O/c1-15(2)11-5-3-9(4-6-11)7-10(8-13)12(14)16/h3-7H,1-2H3,(H2,14,16)/b10-7+
• InChIKey: TVPUSDGUXXMGMH-JXMROGBWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enamide
• IUPAC Traditional name: (2E)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enamide
• Synonyms: 2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enamide

Database IDs

• MDL Number: MFCD00025491
• PubChem SID: 164306827
• PubChem CID: 5702492

CALCULATED PROPERTIES

• Acid pKa: 10.300345
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2084833
• LogD (pH = 7.4): 1.2490022
• Log P: 1.2490461
• Molar Refractivity: 64.3643 cm^3
• Polarizability: 23.392944 Å^3
• Polar Surface Area: 70.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.067

Product Information

• Purity: 95%