N-(2-amino-4-methylphenyl)acetamide

• ChemBase ID: 55986
• Molecular Formular: C9H12N2O
• Molecular Mass: 164.20438
• Monoisotopic Mass: 164.09496301
• SMILES: N(c1c(cc(cc1)C)N)C(=O)C
• Canonical SMILES: CC(=O)Nc1ccc(cc1N)C
• InChI: InChI=1S/C9H12N2O/c1-6-3-4-9(8(10)5-6)11-7(2)12/h3-5H,10H2,1-2H3,(H,11,12)
• InChIKey: JBJRVPVZADJOOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-amino-4-methylphenyl)acetamide
• IUPAC Traditional name: N-(2-amino-4-methylphenyl)acetamide
• Synonyms: N-(2-Amino-4-methylphenyl)acetamide; N1-(2-amino-4-methylphenyl)acetamide; 4-Acetamido-3-aminotoluene

Database IDs

• CAS Number: 53476-34-9
• MDL Number: MFCD00047852
• PubChem SID: 162060749
• PubChem CID: 330040

CALCULATED PROPERTIES

• Acid pKa: 14.537026
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.8895859
• LogD (pH = 7.4): 0.8953772
• Log P: 0.8954516
• Molar Refractivity: 50.6626 cm^3
• Polarizability: 18.110321 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 132 - 134°C
• Hydrophobicity(logP): 0.433

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 95%; 97%