N-(furan-2-ylmethyl)-3-methyl-2-(1H-pyrrol-1-yl)butanamide

• ChemBase ID: 53582
• Molecular Formular: C14H18N2O2
• Molecular Mass: 246.30492
• Monoisotopic Mass: 246.13682783
• SMILES: n1(C(C(=O)NCc2occc2)C(C)C)cccc1
• Canonical SMILES: CC(C(n1cccc1)C(=O)NCc1ccco1)C
• InChI: InChI=1S/C14H18N2O2/c1-11(2)13(16-7-3-4-8-16)14(17)15-10-12-6-5-9-18-12/h3-9,11,13H,10H2,1-2H3,(H,15,17)
• InChIKey: CFYUXIPCYMGMMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(furan-2-ylmethyl)-3-methyl-2-(1H-pyrrol-1-yl)butanamide
• IUPAC Traditional name: N-(furan-2-ylmethyl)-3-methyl-2-(pyrrol-1-yl)butanamide
• Synonyms: N-(2-Furylmethyl)-3-methyl-2-(1H-pyrrol-1-yl)-butanamide

Database IDs

• MDL Number: MFCD08083045
• PubChem SID: 162058345
• PubChem CID: 17074529

CALCULATED PROPERTIES

• Acid pKa: 13.198775
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.412502
• LogD (pH = 7.4): 2.4125013
• Log P: 2.412502
• Molar Refractivity: 69.01 cm^3
• Polarizability: 26.748266 Å^3
• Polar Surface Area: 47.17 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false