N-(3-amino-2-methylphenyl)acetamide

• ChemBase ID: 22940
• Molecular Formular: C9H12N2O
• Molecular Mass: 164.20438
• Monoisotopic Mass: 164.09496301
• SMILES: c1(c(NC(=O)C)cccc1N)C
• Canonical SMILES: Cc1c(NC(=O)C)cccc1N
• InChI: InChI=1S/C9H12N2O/c1-6-8(10)4-3-5-9(6)11-7(2)12/h3-5H,10H2,1-2H3,(H,11,12)
• InChIKey: TZEOVCYRUCGICH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-amino-2-methylphenyl)acetamide
• IUPAC Traditional name: N-(3-amino-2-methylphenyl)acetamide
• Synonyms: N-(3-Amino-2-methylphenyl)acetamide

Database IDs

• CAS Number: 65999-76-0
• MDL Number: MFCD09037783
• PubChem SID: 160986247
• PubChem CID: 152634

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.88417
• LogD (pH = 7.4): 0.8953077
• Log P: 0.8954516
• Molar Refractivity: 50.6626 cm^3
• Polarizability: 18.110643 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 14.471286

PROPERTIES

Physical Property

• Melting Point: 142 - 144°C
• Hydrophobicity(logP): -0.267

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%