(3E)-4-[4-(dimethylamino)phenyl]but-3-en-2-one

• ChemBase ID: 81330
• Molecular Formular: C12H15NO
• Molecular Mass: 189.2536
• Monoisotopic Mass: 189.11536411
• SMILES: N(c1ccc(cc1)/C=C/C(=O)C)(C)C
• Canonical SMILES: CC(=O)/C=C/c1ccc(cc1)N(C)C
• InChI: InChI=1S/C12H15NO/c1-10(14)4-5-11-6-8-12(9-7-11)13(2)3/h4-9H,1-3H3
• InChIKey: IAMOQOMGCKCSEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3E)-4-[4-(dimethylamino)phenyl]but-3-en-2-one; 4-[4-(dimethylamino)phenyl]but-3-en-2-one
• IUPAC Traditional name: (3E)-4-[4-(dimethylamino)phenyl]but-3-en-2-one; 4-[4-(dimethylamino)phenyl]but-3-en-2-one
• Synonyms: (E)-4-(4-(dimethylamino)phenyl)but-3-en-2-one; 4-[4-(dimethylamino)phenyl]but-3-en-2-one

Database IDs

• CAS Number: 5432-53-1
• MDL Number: MFCD00052839
• PubChem SID: 162068449
• PubChem CID: 736580

CALCULATED PROPERTIES

• Acid pKa: 19.675634
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.5043118
• LogD (pH = 7.4): 2.5728085
• Log P: 2.5737557
• Molar Refractivity: 61.0396 cm^3
• Polarizability: 22.437313 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true