3-[(furan-2-ylmethyl)amino]-N-methylpropanamide

• ChemBase ID: 24471
• Molecular Formular: C9H14N2O2
• Molecular Mass: 182.21966
• Monoisotopic Mass: 182.1055277
• SMILES: C(=O)(CCNCc1occc1)NC
• Canonical SMILES: CNC(=O)CCNCc1ccco1
• InChI: InChI=1S/C9H14N2O2/c1-10-9(12)4-5-11-7-8-3-2-6-13-8/h2-3,6,11H,4-5,7H2,1H3,(H,10,12)
• InChIKey: QYBZRIWMLGYRHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD10687357
• PubChem SID: 160987778
• PubChem CID: 28307171

CALCULATED PROPERTIES

• Acid pKa: 15.317495
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.5771632
• LogD (pH = 7.4): -0.8586066
• Log P: -0.2764292
• Molar Refractivity: 49.1998 cm^3
• Polarizability: 19.145004 Å^3
• Polar Surface Area: 54.27 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false