4-amino-2-chloro-N-(2-methylbutan-2-yl)benzamide hydrochloride

• ChemBase ID: 260724
• Molecular Formular: C12H18Cl2N2O
• Molecular Mass: 277.19012
• Monoisotopic Mass: 276.07961857
• SMILES: c1(C(=O)NC(CC)(C)C)c(cc(cc1)N)Cl.Cl
• Canonical SMILES: CCC(NC(=O)c1ccc(cc1Cl)N)(C)C.Cl
• InChI: InChI=1S/C12H17ClN2O.ClH/c1-4-12(2,3)15-11(16)9-6-5-8(14)7-10(9)13;/h5-7H,4,14H2,1-3H3,(H,15,16);1H
• InChIKey: KWSJEJSHWOSAAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-2-chloro-N-(2-methylbutan-2-yl)benzamide hydrochloride
• IUPAC Traditional name: 4-amino-2-chloro-N-(2-methylbutan-2-yl)benzamide hydrochloride
• Synonyms: 4-amino-2-chloro-N-(2-methylbutan-2-yl)benzamide hydrochloride

Database IDs

• MDL Number: MFCD12197230
• PubChem SID: 164316634
• PubChem CID: 45791617

CALCULATED PROPERTIES

• Acid pKa: 14.5952
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.39822
• LogD (pH = 7.4): 2.399151
• Log P: 2.399163
• Molar Refractivity: 67.8679 cm^3
• Polarizability: 25.39718 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 220 - 222°C
• Hydrophobicity(logP): 1.761

Product Information

• Purity: 95%