N,N-dimethyl-2-(2-propanoylphenoxy)acetamide

• ChemBase ID: 256878
• Molecular Formular: C13H17NO3
• Molecular Mass: 235.27898
• Monoisotopic Mass: 235.12084341
• SMILES: c1(C(=O)CC)c(OCC(=O)N(C)C)cccc1
• Canonical SMILES: CCC(=O)c1ccccc1OCC(=O)N(C)C
• InChI: InChI=1S/C13H17NO3/c1-4-11(15)10-7-5-6-8-12(10)17-9-13(16)14(2)3/h5-8H,4,9H2,1-3H3
• InChIKey: HNTZQZAHCYWDQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-dimethyl-2-(2-propanoylphenoxy)acetamide
• IUPAC Traditional name: N,N-dimethyl-2-(2-propanoylphenoxy)acetamide
• Synonyms: N,N-dimethyl-2-(2-propionylphenoxy)acetamide

Database IDs

• MDL Number: MFCD09944204
• PubChem SID: 164312788
• PubChem CID: 24704856

CALCULATED PROPERTIES

• Acid pKa: 16.066843
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.1921507
• LogD (pH = 7.4): 1.1921507
• Log P: 1.1921507
• Molar Refractivity: 65.2511 cm^3
• Polarizability: 25.161833 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.521

Product Information

• Purity: 95%