(2E)-3-(dimethylamino)-2-(4-methoxyphenyl)prop-2-enal

• ChemBase ID: 251901
• Molecular Formular: C12H15NO2
• Molecular Mass: 205.253
• Monoisotopic Mass: 205.11027873
• SMILES: C(=C\N(C)C)(\c1ccc(cc1)OC)/C=O
• Canonical SMILES: O=C/C(=C/N(C)C)/c1ccc(cc1)OC
• InChI: InChI=1S/C12H15NO2/c1-13(2)8-11(9-14)10-4-6-12(15-3)7-5-10/h4-9H,1-3H3/b11-8-
• InChIKey: WPKNYBNGZIOLDO-FLIBITNWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(dimethylamino)-2-(4-methoxyphenyl)prop-2-enal
• IUPAC Traditional name: (2E)-3-(dimethylamino)-2-(4-methoxyphenyl)prop-2-enal
• Synonyms: (2E)-3-(dimethylamino)-2-(4-methoxyphenyl)acrylaldehyde

Database IDs

• MDL Number: MFCD00032214
• PubChem SID: 164307811
• PubChem CID: 16227037

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.038692
• LogD (pH = 7.4): 1.46349
• Log P: 1.4727825
• Molar Refractivity: 60.9858 cm^3
• Polarizability: 23.08453 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.962

Product Information

• Purity: 95%