4-amino-2-methylbenzamide

• ChemBase ID: 270221
• Molecular Formular: C8H10N2O
• Molecular Mass: 150.1778
• Monoisotopic Mass: 150.07931295
• SMILES: c1(C(=O)N)c(cc(cc1)N)C
• Canonical SMILES: Nc1ccc(c(c1)C)C(=O)N
• InChI: InChI=1S/C8H10N2O/c1-5-4-6(9)2-3-7(5)8(10)11/h2-4H,9H2,1H3,(H2,10,11)
• InChIKey: IYQCSEZUPXDMGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-2-methylbenzamide
• IUPAC Traditional name: 4-amino-2-methylbenzamide
• Synonyms: 4-amino-2-methylbenzamide

Database IDs

• MDL Number: MFCD16117691
• PubChem SID: 164326131
• PubChem CID: 23068206

CALCULATED PROPERTIES

• Acid pKa: 15.644969
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.5024847
• LogD (pH = 7.4): 0.5083068
• Log P: 0.50838155
• Molar Refractivity: 44.878 cm^3
• Polarizability: 16.065277 Å^3
• Polar Surface Area: 69.11 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 154 - 156°C
• Hydrophobicity(logP): -0.093

Product Information

• Purity: 95%