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

• ChemBase ID: 40408
• Molecular Formular: C11H13NO
• Molecular Mass: 175.22702
• Monoisotopic Mass: 175.09971404
• SMILES: C(=C\N(C)C)/C(=O)c1ccccc1
• Canonical SMILES: CN(/C=C/C(=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/b9-8+
• InChIKey: HUTKDPINCSJXAA-CMDGGOBGSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1201-93-0
• MDL Number: MFCD00121193
• PubChem SID: 162045171
• PubChem CID: 5398495

CALCULATED PROPERTIES

• Acid pKa: 17.404875
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.1488454
• LogD (pH = 7.4): 1.8521621
• 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

Physical Property

• Melting Point: 91 - 93 °C; 91-93°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%; 95+%