1-{4-[ethyl(methyl)amino]phenyl}ethan-1-one

• ChemBase ID: 286136
• Molecular Formular: C11H15NO
• Molecular Mass: 177.2429
• Monoisotopic Mass: 177.11536411
• SMILES: c1(N(CC)C)ccc(C(=O)C)cc1
• Canonical SMILES: CCN(c1ccc(cc1)C(=O)C)C
• InChI: InChI=1S/C11H15NO/c1-4-12(3)11-7-5-10(6-8-11)9(2)13/h5-8H,4H2,1-3H3
• InChIKey: KOMXLIJZBSDJML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[ethyl(methyl)amino]phenyl}ethan-1-one
• IUPAC Traditional name: 1-{4-[ethyl(methyl)amino]phenyl}ethanone
• Synonyms: 1-{4-[ethyl(methyl)amino]phenyl}ethan-1-one

Database IDs

• MDL Number: MFCD11623049
• PubChem SID: 180671667
• PubChem CID: 43263505

CALCULATED PROPERTIES

• Acid pKa: 16.570086
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.988529
• LogD (pH = 7.4): 1.9956535
• Log P: 1.9957452
• Molar Refractivity: 55.638 cm^3
• Polarizability: 20.73307 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 41 - 43°C
• Hydrophobicity(logP): 2.586

Product Information

• Purity: 95%