N-(3-methoxyphenyl)acetamide

• ChemBase ID: 53609
• Molecular Formular: C9H11NO2
• Molecular Mass: 165.18914
• Monoisotopic Mass: 165.0789786
• SMILES: C(=O)(Nc1cc(OC)ccc1)C
• Canonical SMILES: COc1cccc(c1)NC(=O)C
• InChI: InChI=1S/C9H11NO2/c1-7(11)10-8-4-3-5-9(6-8)12-2/h3-6H,1-2H3,(H,10,11)
• InChIKey: OIEFZHJNURGFFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-methoxyphenyl)acetamide
• IUPAC Traditional name: 3-methoxyacetanilide
• Synonyms: N-(3-Methoxyphenyl)acetamide

Database IDs

• CAS Number: 588-16-9
• MDL Number: MFCD00123297
• PubChem SID: 162058372
• PubChem CID: 11494

CALCULATED PROPERTIES

• Acid pKa: 13.945088
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.0532849
• LogD (pH = 7.4): 1.0532848
• Log P: 1.0532849
• Molar Refractivity: 47.3842 cm^3
• Polarizability: 17.725288 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false