2-[(furan-2-ylmethyl)amino]-1-(pyrrolidin-1-yl)ethan-1-one

• ChemBase ID: 35457
• Molecular Formular: C11H16N2O2
• Molecular Mass: 208.25694
• Monoisotopic Mass: 208.12117776
• SMILES: N1(C(=O)CNCc2occc2)CCCC1
• Canonical SMILES: O=C(N1CCCC1)CNCc1ccco1
• InChI: InChI=1S/C11H16N2O2/c14-11(13-5-1-2-6-13)9-12-8-10-4-3-7-15-10/h3-4,7,12H,1-2,5-6,8-9H2
• InChIKey: KWIGBBBQAZUEQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(furan-2-ylmethyl)amino]-1-(pyrrolidin-1-yl)ethan-1-one
• IUPAC Traditional name: 2-[(furan-2-ylmethyl)amino]-1-(pyrrolidin-1-yl)ethanone
• Synonyms: N-(2-Furylmethyl)-N-(2-oxo-2-pyrrolidin-1-ylethyl) amine

Database IDs

• MDL Number: MFCD11108819
• PubChem SID: 160998764
• PubChem CID: 25219684

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.447596
• LogD (pH = 7.4): -0.04759298
• Log P: 0.11603158
• Molar Refractivity: 56.9381 cm^3
• Polarizability: 22.096323 Å^3
• Polar Surface Area: 45.48 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false