(2E)-3-(dimethylamino)-1-(4-methylphenyl)prop-2-en-1-one

• ChemBase ID: 61016
• Molecular Formular: C12H15NO
• Molecular Mass: 189.2536
• Monoisotopic Mass: 189.11536411
• SMILES: C(=C\N(C)C)/C(=O)c1ccc(cc1)C
• Canonical SMILES: CN(/C=C/C(=O)c1ccc(cc1)C)C
• InChI: InChI=1S/C12H15NO/c1-10-4-6-11(7-5-10)12(14)8-9-13(2)3/h4-9H,1-3H3/b9-8+
• InChIKey: RRVBRKWQJVEFJN-CMDGGOBGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(dimethylamino)-1-(4-methylphenyl)prop-2-en-1-one
• IUPAC Traditional name: (2E)-3-(dimethylamino)-1-(4-methylphenyl)prop-2-en-1-one
• Synonyms: (2E)-3-(Dimethylamino)-1-(4-methylphenyl)prop-2-en-1-one

Database IDs

• MDL Number: MFCD00121190
• PubChem SID: 162026757
• PubChem CID: 5398494

CALCULATED PROPERTIES

• Acid pKa: 17.546755
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.6435549
• LogD (pH = 7.4): 2.364366
• Log P: 2.3886428
• Molar Refractivity: 59.8542 cm^3
• Polarizability: 22.259752 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false