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

• ChemBase ID: 260723
• Molecular Formular: C12H19ClN2O
• Molecular Mass: 242.74506
• Monoisotopic Mass: 242.11859092
• SMILES: C(=O)(NC(CC)(C)C)c1ccc(N)cc1.Cl
• Canonical SMILES: CCC(NC(=O)c1ccc(cc1)N)(C)C.Cl
• InChI: InChI=1S/C12H18N2O.ClH/c1-4-12(2,3)14-11(15)9-5-7-10(13)8-6-9;/h5-8H,4,13H2,1-3H3,(H,14,15);1H
• InChIKey: BHANTUNKVXOITI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12197229
• PubChem SID: 164316633
• PubChem CID: 45791616

CALCULATED PROPERTIES

• Acid pKa: 15.956004
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.7910022
• LogD (pH = 7.4): 1.7950662
• Log P: 1.7951182
• Molar Refractivity: 63.0631 cm^3
• Polarizability: 23.505995 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 224 - 226°C
• Hydrophobicity(logP): 1.72

Product Information

• Purity: 95%