N-ethyl-3-[(furan-2-ylmethyl)amino]propanamide

• ChemBase ID: 24472
• Molecular Formular: C10H16N2O2
• Molecular Mass: 196.24624
• Monoisotopic Mass: 196.12117776
• SMILES: C(=O)(CCNCc1occc1)NCC
• Canonical SMILES: CCNC(=O)CCNCc1ccco1
• InChI: InChI=1S/C10H16N2O2/c1-2-12-10(13)5-6-11-8-9-4-3-7-14-9/h3-4,7,11H,2,5-6,8H2,1H3,(H,12,13)
• InChIKey: JMCKRROADKLEHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-ethyl-3-[(furan-2-ylmethyl)amino]propanamide
• IUPAC Traditional name: N-ethyl-3-[(furan-2-ylmethyl)amino]propanamide
• Synonyms: N-Ethyl-3-[(2-furylmethyl)amino]propanamide

Database IDs

• MDL Number: MFCD10687358
• PubChem SID: 160987779
• PubChem CID: 28307173

CALCULATED PROPERTIES

• Acid pKa: 15.3230915
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.2203488
• LogD (pH = 7.4): -0.5017932
• Log P: 0.08037874
• Molar Refractivity: 53.9484 cm^3
• Polarizability: 20.98108 Å^3
• Polar Surface Area: 54.27 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false