2-[4-(dimethylamino)phenyl]acetaldehyde

• ChemBase ID: 806181
• Molecular Formular: C10H13NO
• Molecular Mass: 163.21632
• Monoisotopic Mass: 163.09971404
• SMILES: C(C=O)c1ccc(cc1)N(C)C
• Canonical SMILES: O=CCc1ccc(cc1)N(C)C
• InChI: InChI=1S/C10H13NO/c1-11(2)10-5-3-9(4-6-10)7-8-12/h3-6,8H,7H2,1-2H3
• InChIKey: LZQOZXKOTDOYIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(dimethylamino)phenyl]acetaldehyde
• IUPAC Traditional name: 2-[4-(dimethylamino)phenyl]acetaldehyde
• Synonyms: 2-(4-(DIMETHYLAMINO)PHENYL)ACETALDEHYDE

Database IDs

• CAS Number: 99074-89-2

CALCULATED PROPERTIES

• Acid pKa: 15.436933
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.4646782
• LogD (pH = 7.4): 1.559075
• Log P: 1.5604217
• Molar Refractivity: 50.8688 cm^3
• Polarizability: 18.90807 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%