2-(dimethylamino)-1-phenylethan-1-one

• ChemBase ID: 180147
• Molecular Formular: C10H13NO
• Molecular Mass: 163.21632
• Monoisotopic Mass: 163.09971404
• SMILES: C(=O)(CN(C)C)c1ccccc1
• Canonical SMILES: CN(CC(=O)c1ccccc1)C
• InChI: InChI=1S/C10H13NO/c1-11(2)8-10(12)9-6-4-3-5-7-9/h3-7H,8H2,1-2H3
• InChIKey: UMLWXYJZDNNBTD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(dimethylamino)-1-phenylethan-1-one
• IUPAC Traditional name: 2-(dimethylamino)-1-phenylethanone
• Synonyms: Dimethylaminoacetophenone

Database IDs

• CAS Number: 2124-31-4
• PubChem SID: 164236057
• PubChem CID: 137890

CALCULATED PROPERTIES

• Acid pKa: 17.088205
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.30771148
• LogD (pH = 7.4): 1.3609704
• Log P: 1.4223918
• Molar Refractivity: 49.8898 cm^3
• Polarizability: 19.28533 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true