1-[4-(dimethylamino)phenyl]ethan-1-one

• ChemBase ID: 286790
• Molecular Formular: C10H13NO
• Molecular Mass: 163.21632
• Monoisotopic Mass: 163.09971404
• SMILES: CC(=O)c1ccc(N(C)C)cc1
• Canonical SMILES: CN(c1ccc(cc1)C(=O)C)C
• InChI: InChI=1S/C10H13NO/c1-8(12)9-4-6-10(7-5-9)11(2)3/h4-7H,1-3H3
• InChIKey: HUDYANRNMZDQGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(dimethylamino)phenyl]ethan-1-one
• IUPAC Traditional name: P-acetyl-N,N-dimethylaniline
• Synonyms: 1-(4-(Dimethylamino)phenyl)ethanone

Database IDs

• CAS Number: 2124-31-4
• MDL Number: MFCD00017246
• PubChem SID: 180672321
• PubChem CID: 75037

CALCULATED PROPERTIES

• Acid pKa: 16.573189
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.6353709
• LogD (pH = 7.4): 1.638892
• Log P: 1.6389372
• Molar Refractivity: 50.8894 cm^3
• Polarizability: 18.88834 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%