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

• ChemBase ID: 35728
• Molecular Formular: C13H18BrNO3
• Molecular Mass: 316.19092
• Monoisotopic Mass: 315.04700544
• SMILES: C(=O)(NCc1c(cc(cc1)OC)OC)C(Br)CC
• Canonical SMILES: CCC(C(=O)NCc1ccc(cc1OC)OC)Br
• InChI: InChI=1S/C13H18BrNO3/c1-4-11(14)13(16)15-8-9-5-6-10(17-2)7-12(9)18-3/h5-7,11H,4,8H2,1-3H3,(H,15,16)
• InChIKey: CTOZZZIPGGFSTI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12027369
• PubChem SID: 160999035
• PubChem CID: 25219784

CALCULATED PROPERTIES

• Acid pKa: 12.821618
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.416644
• LogD (pH = 7.4): 2.4166427
• Log P: 2.416644
• Molar Refractivity: 73.6562 cm^3
• Polarizability: 28.524328 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false