3-(dimethylamino)-2-methyl-1-phenylpropan-1-one

• ChemBase ID: 109430
• Molecular Formular: C12H17NO
• Molecular Mass: 191.26948
• Monoisotopic Mass: 191.13101417
• SMILES: CC(CN(C)C)C(=O)c1ccccc1
• Canonical SMILES: CC(C(=O)c1ccccc1)CN(C)C
• InChI: InChI=1S/C12H17NO/c1-10(9-13(2)3)12(14)11-7-5-4-6-8-11/h4-8,10H,9H2,1-3H3
• InChIKey: IBKTXALXQACSRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(dimethylamino)-2-methyl-1-phenylpropan-1-one
• IUPAC Traditional name: 3-(dimethylamino)-2-methyl-1-phenylpropan-1-one
• Synonyms: β-DIMETHYLAMINO-α-METHYL PROPIOPHENONE

Database IDs

• CAS Number: 91-03-2
• PubChem SID: 162095056
• PubChem CID: 99013

CALCULATED PROPERTIES

• Acid pKa: 16.22346
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.71478987
• LogD (pH = 7.4): 1.0267427
• Log P: 2.202391
• Molar Refractivity: 59.1637 cm^3
• Polarizability: 22.977995 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05211042

MP Biomedicals Rare Chemical collection