2-(4-amino-3-methylphenoxy)acetamide

• ChemBase ID: 261517
• Molecular Formular: C9H12N2O2
• Molecular Mass: 180.20378
• Monoisotopic Mass: 180.08987763
• SMILES: c1(c(ccc(c1)OCC(=O)N)N)C
• Canonical SMILES: NC(=O)COc1ccc(c(c1)C)N
• InChI: InChI=1S/C9H12N2O2/c1-6-4-7(2-3-8(6)10)13-5-9(11)12/h2-4H,5,10H2,1H3,(H2,11,12)
• InChIKey: DJLLIFBZVNWWSB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-amino-3-methylphenoxy)acetamide
• IUPAC Traditional name: 2-(4-amino-3-methylphenoxy)acetamide
• Synonyms: 2-(4-amino-3-methylphenoxy)acetamide

Database IDs

• MDL Number: MFCD09044296
• PubChem SID: 164317427
• PubChem CID: 15870803

CALCULATED PROPERTIES

• Acid pKa: 15.782442
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.08581176
• LogD (pH = 7.4): 0.16992429
• Log P: 0.17111067
• Molar Refractivity: 50.1696 cm^3
• Polarizability: 18.811283 Å^3
• Polar Surface Area: 78.34 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 137 - 139°C
• Hydrophobicity(logP): -0.052

Product Information

• Purity: 95%