2-(4-acetylphenoxy)-N,N-diethylacetamide

• ChemBase ID: 233697
• Molecular Formular: C14H19NO3
• Molecular Mass: 249.30556
• Monoisotopic Mass: 249.13649347
• SMILES: C(=O)(N(CC)CC)COc1ccc(C(=O)C)cc1
• Canonical SMILES: CCN(C(=O)COc1ccc(cc1)C(=O)C)CC
• InChI: InChI=1S/C14H19NO3/c1-4-15(5-2)14(17)10-18-13-8-6-12(7-9-13)11(3)16/h6-9H,4-5,10H2,1-3H3
• InChIKey: HVIBYRYGXOHRIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-acetylphenoxy)-N,N-diethylacetamide
• IUPAC Traditional name: 2-(4-acetylphenoxy)-N,N-diethylacetamide
• Synonyms: 2-(4-acetylphenoxy)-N,N-diethylacetamide

Database IDs

• MDL Number: MFCD04620408
• PubChem SID: 164289607
• PubChem CID: 2492457

CALCULATED PROPERTIES

• Acid pKa: 16.097994
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.2052308
• LogD (pH = 7.4): 1.2052308
• Log P: 1.2052308
• Molar Refractivity: 70.1214 cm^3
• Polarizability: 26.998013 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 61 - 63°C
• Hydrophobicity(logP): 2.05

Product Information

• Purity: 95%