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

• ChemBase ID: 24387
• Molecular Formular: C8H12N2O2
• Molecular Mass: 168.19308
• Monoisotopic Mass: 168.08987763
• SMILES: C(=O)(CCNCc1occc1)N
• Canonical SMILES: NC(=O)CCNCc1ccco1
• InChI: InChI=1S/C8H12N2O2/c9-8(11)3-4-10-6-7-2-1-5-12-7/h1-2,5,10H,3-4,6H2,(H2,9,11)
• InChIKey: HOJDEFJNISXNEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(furan-2-ylmethyl)amino]propanamide
• IUPAC Traditional name: 3-[(furan-2-ylmethyl)amino]propanamide
• Synonyms: 3-[(2-Furylmethyl)amino]propanamide

Database IDs

• MDL Number: MFCD01475861
• PubChem SID: 160987694
• PubChem CID: 4691998

CALCULATED PROPERTIES

• Acid pKa: 15.627925
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.801142
• LogD (pH = 7.4): -1.0825359
• Log P: -0.50010526
• Molar Refractivity: 44.3031 cm^3
• Polarizability: 17.310879 Å^3
• Polar Surface Area: 68.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false