2-bromo-N,N-dibutylbenzamide

• ChemBase ID: 87748
• Molecular Formular: C15H22BrNO
• Molecular Mass: 312.24528
• Monoisotopic Mass: 311.08847633
• SMILES: N(CCCC)(CCCC)C(=O)c1c(cccc1)Br
• Canonical SMILES: CCCCN(C(=O)c1ccccc1Br)CCCC
• InChI: InChI=1S/C15H22BrNO/c1-3-5-11-17(12-6-4-2)15(18)13-9-7-8-10-14(13)16/h7-10H,3-6,11-12H2,1-2H3
• InChIKey: MSUBAUQKUIUIOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-N,N-dibutylbenzamide
• IUPAC Traditional name: 2-bromo-N,N-dibutylbenzamide
• Synonyms: N,N-Dibutyl 2-bromobenzamide; 2-Bromo-N,N-dibutylbenzamide 97%

Database IDs

• CAS Number: 349092-70-2
• MDL Number: MFCD00693779
• PubChem SID: 162074788
• PubChem CID: 2843235

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.687788
• LogD (pH = 7.4): 4.687789
• Log P: 4.687789
• Molar Refractivity: 80.2998 cm^3
• Polarizability: 30.60244 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant/Keep Cold