2-bromo-N-(3-methylbutyl)propanamide

• ChemBase ID: 35737
• Molecular Formular: C8H16BrNO
• Molecular Mass: 222.12274
• Monoisotopic Mass: 221.04152614
• SMILES: C(=O)(NCCC(C)C)C(Br)C
• Canonical SMILES: CC(CCNC(=O)C(Br)C)C
• InChI: InChI=1S/C8H16BrNO/c1-6(2)4-5-10-8(11)7(3)9/h6-7H,4-5H2,1-3H3,(H,10,11)
• InChIKey: AWJGAHAVHAJGHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-N-(3-methylbutyl)propanamide
• IUPAC Traditional name: 2-bromo-N-(3-methylbutyl)propanamide
• Synonyms: 2-Bromo-N-(3-methylbutyl)propanamide

Database IDs

• MDL Number: MFCD12027377
• PubChem SID: 160999044
• PubChem CID: 25219791

CALCULATED PROPERTIES

• Acid pKa: 13.54779
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.095909
• LogD (pH = 7.4): 2.0959089
• Log P: 2.095909
• Molar Refractivity: 50.0154 cm^3
• Polarizability: 19.423014 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false