3-bromo-N-butylbenzamide

• ChemBase ID: 75830
• Molecular Formular: C11H14BrNO
• Molecular Mass: 256.13896
• Monoisotopic Mass: 255.02587607
• SMILES: O=C(c1cc(ccc1)Br)NCCCC
• Canonical SMILES: CCCCNC(=O)c1cccc(c1)Br
• InChI: InChI=1S/C11H14BrNO/c1-2-3-7-13-11(14)9-5-4-6-10(12)8-9/h4-6,8H,2-3,7H2,1H3,(H,13,14)
• InChIKey: FKQYEUJITUURPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-N-butylbenzamide
• IUPAC Traditional name: 3-bromo-N-butylbenzamide
• Synonyms: 3-Bromo-N-butylbenzamide

Database IDs

• MDL Number: MFCD00554079
• PubChem SID: 162040748
• PubChem CID: 2054600

CALCULATED PROPERTIES

• Acid pKa: 14.665486
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.1402135
• LogD (pH = 7.4): 3.1402137
• Log P: 3.1402137
• Molar Refractivity: 61.5295 cm^3
• Polarizability: 23.29559 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant