2-[3-(dimethylamino)phenyl]acetaldehyde

• ChemBase ID: 803309
• Molecular Formular: C10H13NO
• Molecular Mass: 163.21632
• Monoisotopic Mass: 163.09971404
• SMILES: C(C=O)c1cc(ccc1)N(C)C
• Canonical SMILES: O=CCc1cccc(c1)N(C)C
• InChI: InChI=1S/C10H13NO/c1-11(2)10-5-3-4-9(8-10)6-7-12/h3-5,7-8H,6H2,1-2H3
• InChIKey: BENVWQMDLXHGBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(dimethylamino)phenyl]acetaldehyde
• IUPAC Traditional name: 2-[3-(dimethylamino)phenyl]acetaldehyde
• Synonyms: 2-[3-(DIMETHYLAMINO)PHENYL]ACETALDEHYDE

CALCULATED PROPERTIES

• Acid pKa: 15.477296
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.4827325
• LogD (pH = 7.4): 1.5593519
• Log P: 1.5604217
• Molar Refractivity: 50.8688 cm^3
• Polarizability: 18.9081 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%