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

• ChemBase ID: 36228
• Molecular Formular: C16H15NO
• Molecular Mass: 237.2964
• Monoisotopic Mass: 237.11536411
• SMILES: C(=C\c1ccc(cc1)C)/C(=O)c1ccc(N)cc1
• Canonical SMILES: Cc1ccc(cc1)/C=C/C(=O)c1ccc(cc1)N
• InChI: InChI=1S/C16H15NO/c1-12-2-4-13(5-3-12)6-11-16(18)14-7-9-15(17)10-8-14/h2-11H,17H2,1H3/b11-6+
• InChIKey: KBRLAQKXYNXIGJ-IZZDOVSWSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09559406
• PubChem SID: 160999535
• PubChem CID: 10243236

CALCULATED PROPERTIES

• Acid pKa: 17.534805
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.5728724
• LogD (pH = 7.4): 3.5747962
• Log P: 3.5748208
• Molar Refractivity: 76.6186 cm^3
• Polarizability: 28.2776 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false