2-methyl-1-(4-methylphenyl)-2-(morpholin-4-yl)propan-1-one

• ChemBase ID: 290073
• Molecular Formular: C15H21NO2
• Molecular Mass: 247.33274
• Monoisotopic Mass: 247.15722892
• SMILES: CC(N1CCOCC1)(C)C(=O)c1ccc(C)cc1
• Canonical SMILES: O=C(C(N1CCOCC1)(C)C)c1ccc(cc1)C
• InChI: InChI=1S/C15H21NO2/c1-12-4-6-13(7-5-12)14(17)15(2,3)16-8-10-18-11-9-16/h4-7H,8-11H2,1-3H3
• InChIKey: VEOANEHUOYJHTH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-1-(4-methylphenyl)-2-(morpholin-4-yl)propan-1-one
• IUPAC Traditional name: 2-methyl-1-(4-methylphenyl)-2-(morpholin-4-yl)propan-1-one
• Synonyms: 2-Methyl-2-morpholino-1-(p-tolyl)propan-1-one

Database IDs

• CAS Number: 104856-52-2
• PubChem SID: 180675604
• PubChem CID: 19879387

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.4488447
• LogD (pH = 7.4): 2.7141538
• Log P: 2.718843
• Molar Refractivity: 73.2127 cm^3
• Polarizability: 28.367788 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%