(2E)-1-(4-aminophenyl)-3-[4-(dimethylamino)phenyl]prop-2-en-1-one

• ChemBase ID: 36210
• Molecular Formular: C17H18N2O
• Molecular Mass: 266.33762
• Monoisotopic Mass: 266.14191321
• SMILES: C(=C\c1ccc(N(C)C)cc1)/C(=O)c1ccc(N)cc1
• Canonical SMILES: Nc1ccc(cc1)C(=O)/C=C/c1ccc(cc1)N(C)C
• InChI: InChI=1S/C17H18N2O/c1-19(2)16-10-3-13(4-11-16)5-12-17(20)14-6-8-15(18)9-7-14/h3-12H,18H2,1-2H3/b12-5+
• InChIKey: BJWWWAZDCHGYTO-LFYBBSHMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-1-(4-aminophenyl)-3-[4-(dimethylamino)phenyl]prop-2-en-1-one
• IUPAC Traditional name: (2E)-1-(4-aminophenyl)-3-[4-(dimethylamino)phenyl]prop-2-en-1-one
• Synonyms: (2E)-1-(4-Aminophenyl)-3-[4-(dimethylamino)phenyl] prop-2-en-1-one

Database IDs

• MDL Number: MFCD00965400
• PubChem SID: 160999517
• PubChem CID: 5377724

CALCULATED PROPERTIES

• Acid pKa: 17.864197
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.0994484
• LogD (pH = 7.4): 3.168492
• Log P: 3.1694431
• Molar Refractivity: 86.006 cm^3
• Polarizability: 31.321194 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false