2-bromo-N-[2-(3,4-diethoxyphenyl)ethyl]butanamide

• ChemBase ID: 35714
• Molecular Formular: C16H24BrNO3
• Molecular Mass: 358.27066
• Monoisotopic Mass: 357.09395563
• SMILES: C(=O)(NCCc1cc(c(cc1)OCC)OCC)C(Br)CC
• Canonical SMILES: CCOc1cc(CCNC(=O)C(CC)Br)ccc1OCC
• InChI: InChI=1S/C16H24BrNO3/c1-4-13(17)16(19)18-10-9-12-7-8-14(20-5-2)15(11-12)21-6-3/h7-8,11,13H,4-6,9-10H2,1-3H3,(H,18,19)
• InChIKey: YMMQCCMNKOORRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-N-[2-(3,4-diethoxyphenyl)ethyl]butanamide
• IUPAC Traditional name: 2-bromo-N-[2-(3,4-diethoxyphenyl)ethyl]butanamide
• Synonyms: 2-Bromo-N-[2-(3,4-diethoxyphenyl)ethyl]butanamide

Database IDs

• MDL Number: MFCD12027357
• PubChem SID: 160999021
• PubChem CID: 25219772

CALCULATED PROPERTIES

• Acid pKa: 13.238723
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.4189212
• LogD (pH = 7.4): 3.4189205
• Log P: 3.4189212
• Molar Refractivity: 87.9084 cm^3
• Polarizability: 33.99079 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false