2-bromo-N-(3,4-dimethoxyphenyl)butanamide

• ChemBase ID: 35700
• Molecular Formular: C12H16BrNO3
• Molecular Mass: 302.16434
• Monoisotopic Mass: 301.03135538
• SMILES: C(=O)(Nc1cc(c(cc1)OC)OC)C(Br)CC
• Canonical SMILES: CCC(C(=O)Nc1ccc(c(c1)OC)OC)Br
• InChI: InChI=1S/C12H16BrNO3/c1-4-9(13)12(15)14-8-5-6-10(16-2)11(7-8)17-3/h5-7,9H,4H2,1-3H3,(H,14,15)
• InChIKey: ITLWQOXMEGNGPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12027347
• PubChem SID: 160999007
• PubChem CID: 25219762

CALCULATED PROPERTIES

• Acid pKa: 13.6308775
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7097394
• LogD (pH = 7.4): 2.7097392
• Log P: 2.7097394
• Molar Refractivity: 70.602 cm^3
• Polarizability: 26.701527 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false