2-bromo-N-[4-(3-methylbutoxy)phenyl]acetamide

• ChemBase ID: 32273
• Molecular Formular: C13H18BrNO2
• Molecular Mass: 300.19152
• Monoisotopic Mass: 299.05209082
• SMILES: C(=O)(Nc1ccc(cc1)OCCC(C)C)CBr
• Canonical SMILES: BrCC(=O)Nc1ccc(cc1)OCCC(C)C
• InChI: InChI=1S/C13H18BrNO2/c1-10(2)7-8-17-12-5-3-11(4-6-12)15-13(16)9-14/h3-6,10H,7-9H2,1-2H3,(H,15,16)
• InChIKey: MAVXFWMBTMBBQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-N-[4-(3-methylbutoxy)phenyl]acetamide
• IUPAC Traditional name: 2-bromo-N-[4-(3-methylbutoxy)phenyl]acetamide
• Synonyms: 2-Bromo-N-[4-(isopentyloxy)phenyl]acetamide

Database IDs

• MDL Number: MFCD12026555
• PubChem SID: 160995580
• PubChem CID: 46736608

CALCULATED PROPERTIES

• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 14.180596
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.387042
• LogD (pH = 7.4): 3.387042
• Log P: 3.387042
• Molar Refractivity: 73.5431 cm^3
• Polarizability: 27.776392 Å^3

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false