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

• ChemBase ID: 35576
• Molecular Formular: C14H20BrNO3
• Molecular Mass: 330.2175
• Monoisotopic Mass: 329.06265551
• SMILES: C(=O)(NCCc1cc(c(cc1)OC)OC)C(Br)CC
• Canonical SMILES: CCC(C(=O)NCCc1ccc(c(c1)OC)OC)Br
• InChI: InChI=1S/C14H20BrNO3/c1-4-11(15)14(17)16-8-7-10-5-6-12(18-2)13(9-10)19-3/h5-6,9,11H,4,7-8H2,1-3H3,(H,16,17)
• InChIKey: KPRODRKMNJZHPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02939930
• PubChem SID: 160998883
• PubChem CID: 5171094

CALCULATED PROPERTIES

• Acid pKa: 13.096996
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7053053
• LogD (pH = 7.4): 2.7053044
• Log P: 2.7053053
• Molar Refractivity: 78.4112 cm^3
• Polarizability: 30.346191 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false