4-[(butan-2-yl)amino]benzamide

• ChemBase ID: 265480
• Molecular Formular: C11H16N2O
• Molecular Mass: 192.25754
• Monoisotopic Mass: 192.12626314
• SMILES: C(=O)(c1ccc(NC(CC)C)cc1)N
• Canonical SMILES: CCC(Nc1ccc(cc1)C(=O)N)C
• InChI: InChI=1S/C11H16N2O/c1-3-8(2)13-10-6-4-9(5-7-10)11(12)14/h4-8,13H,3H2,1-2H3,(H2,12,14)
• InChIKey: WOCLOMZGFNLNES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(butan-2-yl)amino]benzamide
• IUPAC Traditional name: 4-(sec-butylamino)benzamide
• Synonyms: 4-(butan-2-ylamino)benzamide

Database IDs

• MDL Number: MFCD11143141
• PubChem SID: 164321390
• PubChem CID: 43193026

CALCULATED PROPERTIES

• Acid pKa: 15.290745
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.5774813
• LogD (pH = 7.4): 1.5923764
• Log P: 1.5925696
• Molar Refractivity: 59.0216 cm^3
• Polarizability: 21.66255 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 113 - 115°C
• Hydrophobicity(logP): 1.867

Product Information

• Purity: 95%