3-amino-N-ethyl-2-methylbenzamide

• ChemBase ID: 31710
• Molecular Formular: C10H14N2O
• Molecular Mass: 178.23096
• Monoisotopic Mass: 178.11061308
• SMILES: c1(C(=O)NCC)c(c(N)ccc1)C
• Canonical SMILES: Cc1c(cccc1N)C(=O)NCC
• InChI: InChI=1S/C10H14N2O/c1-3-12-10(13)8-5-4-6-9(11)7(8)2/h4-6H,3,11H2,1-2H3,(H,12,13)
• InChIKey: OEVFAXWZLAMAOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-N-ethyl-2-methylbenzamide
• IUPAC Traditional name: 3-amino-N-ethyl-2-methylbenzamide
• Synonyms: 3-Amino-N-ethyl-2-methyl-benzamide; 3-amino-N-ethyl-2-methylbenzamide

Database IDs

• CAS Number: 926198-75-6
• MDL Number: MFCD09047030
• PubChem SID: 160995017
• PubChem CID: 16774636

CALCULATED PROPERTIES

• Acid pKa: 15.47616
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.0862191
• LogD (pH = 7.4): 1.0888321
• Log P: 1.0888655
• Molar Refractivity: 54.5233 cm^3
• Polarizability: 19.745941 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false