N-(3-amino-4-methylphenyl)acetamide

• ChemBase ID: 45353
• Molecular Formular: C9H12N2O
• Molecular Mass: 164.20438
• Monoisotopic Mass: 164.09496301
• SMILES: c1(cc(NC(=O)C)ccc1C)N
• Canonical SMILES: CC(=O)Nc1ccc(c(c1)N)C
• InChI: InChI=1S/C9H12N2O/c1-6-3-4-8(5-9(6)10)11-7(2)12/h3-5H,10H2,1-2H3,(H,11,12)
• InChIKey: RBQWGHBZCHFUQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 6375-16-2
• MDL Number: MFCD00025202
• PubChem SID: 162050116
• PubChem CID: 22865

CALCULATED PROPERTIES

• Acid pKa: 14.681842
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.8865213
• LogD (pH = 7.4): 0.895338
• Log P: 0.8954516
• Molar Refractivity: 50.6626 cm^3
• Polarizability: 18.109741 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 134 - 136°C
• Hydrophobicity(logP): 0.383

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%
• Empirical Formula (Hill Notation): C9H12N2O

DETAILS

Sigma Aldrich - CBR00068

Other Notes
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Legal Information
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