2-bromo-N-(furan-2-ylmethyl)-N-(3-methoxypropyl)butanamide

• ChemBase ID: 35716
• Molecular Formular: C13H20BrNO3
• Molecular Mass: 318.2068
• Monoisotopic Mass: 317.06265551
• SMILES: C(=O)(N(Cc1occc1)CCCOC)C(Br)CC
• Canonical SMILES: COCCCN(C(=O)C(CC)Br)Cc1ccco1
• InChI: InChI=1S/C13H20BrNO3/c1-3-12(14)13(16)15(7-5-8-17-2)10-11-6-4-9-18-11/h4,6,9,12H,3,5,7-8,10H2,1-2H3
• InChIKey: SCXFQCMOLMSCPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-N-(furan-2-ylmethyl)-N-(3-methoxypropyl)butanamide
• IUPAC Traditional name: 2-bromo-N-(furan-2-ylmethyl)-N-(3-methoxypropyl)butanamide
• Synonyms: 2-Bromo-N-(2-furylmethyl)-N-(3-methoxypropyl)-butanamide

Database IDs

• MDL Number: MFCD12027359
• PubChem SID: 160999023
• PubChem CID: 25219774

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.0288935
• LogD (pH = 7.4): 2.0288935
• Log P: 2.0288935
• Molar Refractivity: 73.9263 cm^3
• Polarizability: 28.451838 Å^3
• Polar Surface Area: 42.68 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false