4-(2-bromobutanamido)benzamide

• ChemBase ID: 72387
• Molecular Formular: C11H13BrN2O2
• Molecular Mass: 285.13712
• Monoisotopic Mass: 284.01603967
• SMILES: C(=O)(Nc1ccc(C(=O)N)cc1)C(Br)CC
• Canonical SMILES: CCC(C(=O)Nc1ccc(cc1)C(=O)N)Br
• InChI: InChI=1S/C11H13BrN2O2/c1-2-9(12)11(16)14-8-5-3-7(4-6-8)10(13)15/h3-6,9H,2H2,1H3,(H2,13,15)(H,14,16)
• InChIKey: NBMWPHHNRLPZCX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-bromobutanamido)benzamide
• IUPAC Traditional name: 4-(2-bromobutanamido)benzamide
• Synonyms: 4-[(2-Bromobutanoyl)amino]benzamide

Database IDs

• PubChem SID: 162104167
• PubChem CID: 62856991

CALCULATED PROPERTIES

• Acid pKa: 13.003316
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.875722
• LogD (pH = 7.4): 1.8757212
• Log P: 1.8757222
• Molar Refractivity: 66.754 cm^3
• Polarizability: 24.524319 Å^3
• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT