2-bromo-N-[2-(diethylamino)ethyl]acetamide

• ChemBase ID: 32361
• Molecular Formular: C8H17BrN2O
• Molecular Mass: 237.13738
• Monoisotopic Mass: 236.05242517
• SMILES: C(=O)(NCCN(CC)CC)CBr
• Canonical SMILES: CCN(CCNC(=O)CBr)CC
• InChI: InChI=1S/C8H17BrN2O/c1-3-11(4-2)6-5-10-8(12)7-9/h3-7H2,1-2H3,(H,10,12)
• InChIKey: PAVDIYPEYITMGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-N-[2-(diethylamino)ethyl]acetamide
• IUPAC Traditional name: 2-bromo-N-[2-(diethylamino)ethyl]acetamide
• Synonyms: 2-Bromo-N-[2-(diethylamino)ethyl]acetamide

Database IDs

• MDL Number: MFCD12026637
• PubChem SID: 160995668
• PubChem CID: 46736682

CALCULATED PROPERTIES

• Acid pKa: 13.57925
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.5731313
• LogD (pH = 7.4): -1.0000186
• Log P: 0.64848727
• Molar Refractivity: 54.6156 cm^3
• Polarizability: 20.94644 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false