2-bromo-N-[3-(diethylamino)propyl]butanamide

• ChemBase ID: 35579
• Molecular Formular: C11H23BrN2O
• Molecular Mass: 279.21712
• Monoisotopic Mass: 278.09937537
• SMILES: C(=O)(NCCCN(CC)CC)C(Br)CC
• Canonical SMILES: CCN(CCCNC(=O)C(CC)Br)CC
• InChI: InChI=1S/C11H23BrN2O/c1-4-10(12)11(15)13-8-7-9-14(5-2)6-3/h10H,4-9H2,1-3H3,(H,13,15)
• InChIKey: SRHPKKPTXFUXHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-N-[3-(diethylamino)propyl]butanamide
• IUPAC Traditional name: 2-bromo-N-[3-(diethylamino)propyl]butanamide
• Synonyms: 2-Bromo-N-[3-(diethylamino)propyl]butanamide

Database IDs

• MDL Number: MFCD03030377
• PubChem SID: 160998886
• PubChem CID: 25219720

CALCULATED PROPERTIES

• Acid pKa: 13.766239
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.642682
• LogD (pH = 7.4): -0.6043182
• Log P: 1.7997336
• Molar Refractivity: 68.4989 cm^3
• Polarizability: 26.401606 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false