N-(3-amino-4-chlorophenyl)-2-methylpropanamide

• ChemBase ID: 45456
• Molecular Formular: C10H13ClN2O
• Molecular Mass: 212.67602
• Monoisotopic Mass: 212.07164073
• SMILES: C(=O)(Nc1cc(c(cc1)Cl)N)C(C)C
• Canonical SMILES: O=C(C(C)C)Nc1ccc(c(c1)N)Cl
• InChI: InChI=1S/C10H13ClN2O/c1-6(2)10(14)13-7-3-4-8(11)9(12)5-7/h3-6H,12H2,1-2H3,(H,13,14)
• InChIKey: UNKPJCLOEMVSHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-amino-4-chlorophenyl)-2-methylpropanamide
• IUPAC Traditional name: N-(3-amino-4-chlorophenyl)-2-methylpropanamide
• Synonyms: N-(3-Amino-4-chlorophenyl)-2-methylpropanamide

Database IDs

• CAS Number: 916813-19-9
• MDL Number: MFCD09047252
• PubChem SID: 162050219
• PubChem CID: 16774846

CALCULATED PROPERTIES

• Acid pKa: 13.948975
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.2291949
• LogD (pH = 7.4): 2.2295918
• Log P: 2.229597
• Molar Refractivity: 59.6276 cm^3
• Polarizability: 21.908697 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