4-amino-N-(2-methylpropyl)benzamide

• ChemBase ID: 260399
• Molecular Formular: C11H16N2O
• Molecular Mass: 192.25754
• Monoisotopic Mass: 192.12626314
• SMILES: C(=O)(NCC(C)C)c1ccc(N)cc1
• Canonical SMILES: CC(CNC(=O)c1ccc(cc1)N)C
• InChI: InChI=1S/C11H16N2O/c1-8(2)7-13-11(14)9-3-5-10(12)6-4-9/h3-6,8H,7,12H2,1-2H3,(H,13,14)
• InChIKey: JQBYYILLICOJFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-N-(2-methylpropyl)benzamide
• IUPAC Traditional name: 4-amino-N-(2-methylpropyl)benzamide
• Synonyms: 4-amino-N-(2-methylpropyl)benzamide

Database IDs

• MDL Number: MFCD09043727
• PubChem SID: 164316309
• PubChem CID: 16771432

CALCULATED PROPERTIES

• Acid pKa: 15.765729
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.4589288
• LogD (pH = 7.4): 1.4628887
• Log P: 1.4629394
• Molar Refractivity: 58.4777 cm^3
• Polarizability: 21.663322 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 119 - 121°C
• Hydrophobicity(logP): 1.411

Product Information

• Purity: 95%