1-[3-(dimethylamino)phenyl]ethan-1-one

• ChemBase ID: 797791
• Molecular Formular: C10H13NO
• Molecular Mass: 163.21632
• Monoisotopic Mass: 163.09971404
• SMILES: C(=O)(C)c1cc(ccc1)N(C)C
• Canonical SMILES: CN(c1cccc(c1)C(=O)C)C
• InChI: InChI=1S/C10H13NO/c1-8(12)9-5-4-6-10(7-9)11(2)3/h4-7H,1-3H3
• InChIKey: KYEMJVGXLJXCSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(dimethylamino)phenyl]ethan-1-one
• IUPAC Traditional name: 1-[3-(dimethylamino)phenyl]ethanone
• Synonyms: 1-(3-Dimethylamino-phenyl)-ethanone

Database IDs

• CAS Number: 18992-80-8

CALCULATED PROPERTIES

• Acid pKa: 16.133028
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.6287524
• LogD (pH = 7.4): 1.6388074
• Log P: 1.6389372
• Molar Refractivity: 50.8894 cm^3
• Polarizability: 18.889168 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%