3-(dimethylamino)-2-phenoxyprop-2-enal

• ChemBase ID: 84357
• Molecular Formular: C11H13NO2
• Molecular Mass: 191.22642
• Monoisotopic Mass: 191.09462866
• SMILES: O(c1ccccc1)/C(=C/N(C)C)/C=O
• Canonical SMILES: O=C/C(=C\N(C)C)/Oc1ccccc1
• InChI: InChI=1S/C11H13NO2/c1-12(2)8-11(9-13)14-10-6-4-3-5-7-10/h3-9H,1-2H3
• InChIKey: PVACQTDAHXFXHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(dimethylamino)-2-phenoxyprop-2-enal
• IUPAC Traditional name: 3-(dimethylamino)-2-phenoxyprop-2-enal
• Synonyms: 3-(dimethylamino)-2-phenoxyacrylaldehyde

Database IDs

• MDL Number: MFCD00831579
• PubChem SID: 162071473
• PubChem CID: 2781951

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.2142205
• LogD (pH = 7.4): 1.2471248
• Log P: 1.2475609
• Molar Refractivity: 56.2978 cm^3
• Polarizability: 21.17379 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true