N-(2-amino-5-methylphenyl)acetamide

• ChemBase ID: 71592
• Molecular Formular: C9H12N2O
• Molecular Mass: 164.20438
• Monoisotopic Mass: 164.09496301
• SMILES: c1(NC(=O)C)c(ccc(c1)C)N
• Canonical SMILES: CC(=O)Nc1cc(C)ccc1N
• InChI: InChI=1S/C9H12N2O/c1-6-3-4-8(10)9(5-6)11-7(2)12/h3-5H,10H2,1-2H3,(H,11,12)
• InChIKey: CDOUPQQJGFCACL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-amino-5-methylphenyl)acetamide
• IUPAC Traditional name: N-(2-amino-5-methylphenyl)acetamide
• Synonyms: N-(2-Amino-5-methylphenyl)acetamide

Database IDs

• PubChem SID: 162104005
• PubChem CID: 13032407

CALCULATED PROPERTIES

• Acid pKa: 14.171107
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.8866798
• LogD (pH = 7.4): 0.89533997
• Log P: 0.8954516
• Molar Refractivity: 50.6626 cm^3
• Polarizability: 18.109875 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT