N-(5-amino-2-chlorophenyl)-2-methylpropanamide

• ChemBase ID: 45455
• Molecular Formular: C10H13ClN2O
• Molecular Mass: 212.67602
• Monoisotopic Mass: 212.07164073
• SMILES: N(C(=O)C(C)C)c1cc(N)ccc1Cl
• Canonical SMILES: CC(C(=O)Nc1cc(N)ccc1Cl)C
• InChI: InChI=1S/C10H13ClN2O/c1-6(2)10(14)13-9-5-7(12)3-4-8(9)11/h3-6H,12H2,1-2H3,(H,13,14)
• InChIKey: VRNJJWXCVZTKHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(5-amino-2-chlorophenyl)-2-methylpropanamide
• IUPAC Traditional name: N-(5-amino-2-chlorophenyl)-2-methylpropanamide
• Synonyms: N-(5-Amino-2-chlorophenyl)-2-methylpropanamide

Database IDs

• MDL Number: MFCD11568360
• PubChem SID: 162050218
• PubChem CID: 28866728

CALCULATED PROPERTIES

• Acid pKa: 12.554213
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.2268305
• LogD (pH = 7.4): 2.2295592
• Log P: 2.229597
• Molar Refractivity: 59.6276 cm^3
• Polarizability: 21.90975 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