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

• ChemBase ID: 45459
• Molecular Formular: C10H13ClN2O
• Molecular Mass: 212.67602
• Monoisotopic Mass: 212.07164073
• SMILES: C(=O)(Nc1c(cc(N)cc1)Cl)C(C)C
• Canonical SMILES: O=C(C(C)C)Nc1ccc(cc1Cl)N
• InChI: InChI=1S/C10H13ClN2O/c1-6(2)10(14)13-9-4-3-7(12)5-8(9)11/h3-6H,12H2,1-2H3,(H,13,14)
• InChIKey: LOVISBVJDBTJEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 741271-91-0
• MDL Number: MFCD03906873
• PubChem SID: 162050222
• PubChem CID: 960643

CALCULATED PROPERTIES

• Acid pKa: 13.531943
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.226412
• LogD (pH = 7.4): 2.2295566
• Log P: 2.229597
• Molar Refractivity: 59.6276 cm^3
• Polarizability: 21.921581 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