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

• ChemBase ID: 35572
• Molecular Formular: C8H16BrNO2
• Molecular Mass: 238.12214
• Monoisotopic Mass: 237.03644076
• SMILES: C(=O)(NCCCOC)C(Br)CC
• Canonical SMILES: COCCCNC(=O)C(CC)Br
• InChI: InChI=1S/C8H16BrNO2/c1-3-7(9)8(11)10-5-4-6-12-2/h7H,3-6H2,1-2H3,(H,10,11)
• InChIKey: WSIWFNKQFVQQSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03030375
• PubChem SID: 160998879
• PubChem CID: 25219717

CALCULATED PROPERTIES

• Acid pKa: 13.365418
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.0204977
• LogD (pH = 7.4): 1.0204972
• Log P: 1.0204977
• Molar Refractivity: 52.0261 cm^3
• Polarizability: 20.194286 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false