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

• ChemBase ID: 45360
• Molecular Formular: C11H16N2O2
• Molecular Mass: 208.25694
• Monoisotopic Mass: 208.12117776
• SMILES: c1(NC(=O)COCC)cc(N)ccc1C
• Canonical SMILES: Cc1ccc(cc1NC(=O)COCC)N
• InChI: InChI=1S/C11H16N2O2/c1-3-15-7-11(14)13-10-6-9(12)5-4-8(10)2/h4-6H,3,7,12H2,1-2H3,(H,13,14)
• InChIKey: LXHIZPJBWQTBND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09731010
• PubChem SID: 162050123
• PubChem CID: 16784274

CALCULATED PROPERTIES

• Acid pKa: 13.028353
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.0452955
• LogD (pH = 7.4): 1.0777075
• Log P: 1.078138
• Molar Refractivity: 61.8646 cm^3
• Polarizability: 22.489967 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false