N-(3-amino-4-methylphenyl)-2-methoxyacetamide

• ChemBase ID: 45398
• Molecular Formular: C10H14N2O2
• Molecular Mass: 194.23036
• Monoisotopic Mass: 194.1055277
• SMILES: c1(cc(NC(=O)COC)ccc1C)N
• Canonical SMILES: COCC(=O)Nc1ccc(c(c1)N)C
• InChI: InChI=1S/C10H14N2O2/c1-7-3-4-8(5-9(7)11)12-10(13)6-14-2/h3-5H,6,11H2,1-2H3,(H,12,13)
• InChIKey: ORUJAIRJOZFFIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-amino-4-methylphenyl)-2-methoxyacetamide
• IUPAC Traditional name: N-(3-amino-4-methylphenyl)-2-methoxyacetamide
• Synonyms: N-(3-Amino-4-methylphenyl)-2-methoxyacetamide

Database IDs

• CAS Number: 946769-41-1
• MDL Number: MFCD09939816
• PubChem SID: 162050161
• PubChem CID: 17607927

CALCULATED PROPERTIES

• Acid pKa: 13.215761
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.71344095
• LogD (pH = 7.4): 0.7212292
• Log P: 0.72133005
• Molar Refractivity: 57.116 cm^3
• Polarizability: 20.651913 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false