1-[2-(dimethylamino)phenyl]ethan-1-one

• ChemBase ID: 246090
• Molecular Formular: C10H13NO
• Molecular Mass: 163.21632
• Monoisotopic Mass: 163.09971404
• SMILES: c1(c(N(C)C)cccc1)C(=O)C
• Canonical SMILES: CC(=O)c1ccccc1N(C)C
• InChI: InChI=1S/C10H13NO/c1-8(12)9-6-4-5-7-10(9)11(2)3/h4-7H,1-3H3
• InChIKey: WUWUMGUYJOCPGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(dimethylamino)phenyl]ethan-1-one
• IUPAC Traditional name: 1-[2-(dimethylamino)phenyl]ethanone
• Synonyms: 1-[2-(dimethylamino)phenyl]ethan-1-one

Database IDs

• MDL Number: MFCD11136834
• PubChem SID: 164302000
• PubChem CID: 595917

CALCULATED PROPERTIES

• Acid pKa: 16.215021
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.6384115
• LogD (pH = 7.4): 1.6389306
• Log P: 1.6389372
• Molar Refractivity: 50.8894 cm^3
• Polarizability: 18.890179 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.057

Product Information

• Purity: 95%