3-[4-(dimethylamino)phenyl]-1-phenylprop-2-en-1-one

• ChemBase ID: 84856
• Molecular Formular: C17H17NO
• Molecular Mass: 251.32298
• Monoisotopic Mass: 251.13101417
• SMILES: O=C(c1ccccc1)/C=C/c1ccc(cc1)N(C)C
• Canonical SMILES: CN(c1ccc(cc1)/C=C/C(=O)c1ccccc1)C
• InChI: InChI=1S/C17H17NO/c1-18(2)16-11-8-14(9-12-16)10-13-17(19)15-6-4-3-5-7-15/h3-13H,1-2H3
• InChIKey: PDKPRWFMRVBCOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(dimethylamino)phenyl]-1-phenylprop-2-en-1-one
• IUPAC Traditional name: 3-[4-(dimethylamino)phenyl]-1-phenylprop-2-en-1-one
• Synonyms: 3-[4-(Dimethylamino)phenyl]-1-phenylprop-2-en-1-one; 4-(Dimethylamino)chalcone

Database IDs

• CAS Number: 1030-27-9
• MDL Number: MFCD00168677
• PubChem SID: 162071972
• PubChem CID: 5377268

CALCULATED PROPERTIES

• Acid pKa: 17.366179
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.9303763
• LogD (pH = 7.4): 3.9974434
• Log P: 3.9983692
• Molar Refractivity: 81.3056 cm^3
• Polarizability: 30.203562 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 111-113°C

Safety Information

• Storage Warning: Harmful/Irritant