2-bromo-N-[(4-methoxyphenyl)methyl]-N,3-dimethylbutanamide

• ChemBase ID: 254280
• Molecular Formular: C14H20BrNO2
• Molecular Mass: 314.2181
• Monoisotopic Mass: 313.06774089
• SMILES: C(=O)(N(Cc1ccc(cc1)OC)C)C(Br)C(C)C
• Canonical SMILES: COc1ccc(cc1)CN(C(=O)C(C(C)C)Br)C
• InChI: InChI=1S/C14H20BrNO2/c1-10(2)13(15)14(17)16(3)9-11-5-7-12(18-4)8-6-11/h5-8,10,13H,9H2,1-4H3
• InChIKey: NIFDCHXVLWHXPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-N-[(4-methoxyphenyl)methyl]-N,3-dimethylbutanamide
• IUPAC Traditional name: 2-bromo-N-[(4-methoxyphenyl)methyl]-N,3-dimethylbutanamide
• Synonyms: 2-bromo-N-[(4-methoxyphenyl)methyl]-N,3-dimethylbutanamide

Database IDs

• MDL Number: MFCD11547040
• PubChem SID: 164310190
• PubChem CID: 43244729

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.162964
• LogD (pH = 7.4): 3.162964
• Log P: 3.162964
• Molar Refractivity: 76.5613 cm^3
• Polarizability: 29.610477 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.095

Product Information

• Purity: 95%