2-bromo-N-(3-methoxypropyl)benzamide

• ChemBase ID: 276258
• Molecular Formular: C11H14BrNO2
• Molecular Mass: 272.13836
• Monoisotopic Mass: 271.02079069
• SMILES: c1(C(=O)NCCCOC)c(Br)cccc1
• Canonical SMILES: COCCCNC(=O)c1ccccc1Br
• InChI: InChI=1S/C11H14BrNO2/c1-15-8-4-7-13-11(14)9-5-2-3-6-10(9)12/h2-3,5-6H,4,7-8H2,1H3,(H,13,14)
• InChIKey: VVQOYXKLKRYPAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-N-(3-methoxypropyl)benzamide
• IUPAC Traditional name: 2-bromo-N-(3-methoxypropyl)benzamide
• Synonyms: 2-bromo-N-(3-methoxypropyl)benzamide

Database IDs

• MDL Number: MFCD01212202
• PubChem SID: 164332168
• PubChem CID: 3292414

CALCULATED PROPERTIES

• Acid pKa: 13.586997
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8292989
• LogD (pH = 7.4): 1.8292987
• Log P: 1.829299
• Molar Refractivity: 63.5648 cm^3
• Polarizability: 24.053802 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.519

Product Information

• Purity: 95%