3-(dimethylamino)-1-phenylprop-2-en-1-one

• ChemBase ID: 796919
• Molecular Formular: C11H13NO
• Molecular Mass: 175.22702
• Monoisotopic Mass: 175.09971404
• SMILES: C(=O)(C=CN(C)C)c1ccccc1
• Canonical SMILES: CN(C=CC(=O)c1ccccc1)C
• InChI: InChI=1S/C11H13NO/c1-12(2)9-8-11(13)10-6-4-3-5-7-10/h3-9H,1-2H3
• InChIKey: HUTKDPINCSJXAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(dimethylamino)-1-phenylprop-2-en-1-one
• IUPAC Traditional name: 3-(dimethylamino)-1-phenylprop-2-en-1-one
• Synonyms: 3-(DiMethylaMino)-1-phenyl-2-propen-1-one

Database IDs

• CAS Number: 1201-93-0

CALCULATED PROPERTIES

• Acid pKa: 17.404875
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8752207
• LogD (pH = 7.4): 1.8752213
• Log P: 1.8752213
• Molar Refractivity: 54.813 cm^3
• Polarizability: 20.493614 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%