3,3-bis[methyl(phenyl)amino]prop-2-enal

• ChemBase ID: 81824
• Molecular Formular: C17H18N2O
• Molecular Mass: 266.33762
• Monoisotopic Mass: 266.14191321
• SMILES: N(c1ccccc1)(/C(=C\C=O)/N(c1ccccc1)C)C
• Canonical SMILES: O=C/C=C(\N(c1ccccc1)C)/N(c1ccccc1)C
• InChI: InChI=1S/C17H18N2O/c1-18(15-9-5-3-6-10-15)17(13-14-20)19(2)16-11-7-4-8-12-16/h3-14H,1-2H3
• InChIKey: LALYPOYWZNNQJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,3-bis[methyl(phenyl)amino]prop-2-enal
• IUPAC Traditional name: 3,3-bis[methyl(phenyl)amino]prop-2-enal
• Synonyms: 3,3-di(methylanilino)acrylaldehyde

Database IDs

• MDL Number: MFCD00219104
• PubChem SID: 162068943
• PubChem CID: 2777808

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.198181
• LogD (pH = 7.4): 4.201098
• Log P: 4.201135
• Molar Refractivity: 94.0728 cm^3
• Polarizability: 31.262264 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true