N-(furan-2-ylmethyl)-4-methoxyaniline

• ChemBase ID: 11617
• Molecular Formular: C12H13NO2
• Molecular Mass: 203.23712
• Monoisotopic Mass: 203.09462866
• SMILES: c1(occc1)CNc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)NCc1ccco1
• InChI: InChI=1S/C12H13NO2/c1-14-11-6-4-10(5-7-11)13-9-12-3-2-8-15-12/h2-8,13H,9H2,1H3
• InChIKey: XOLWFGQYSFKMFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(furan-2-ylmethyl)-4-methoxyaniline
• IUPAC Traditional name: N-(furan-2-ylmethyl)-4-methoxyaniline
• Synonyms: Furan-2-ylmethyl-(4-methoxy-phenyl)-amine

Database IDs

• CAS Number: 17377-97-8
• MDL Number: MFCD00452896
• PubChem SID: 160974924
• PubChem CID: 796203

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.0530477
• LogD (pH = 7.4): 2.0728145
• Log P: 2.0730724
• Molar Refractivity: 59.7185 cm^3
• Polarizability: 22.279629 Å^3
• Polar Surface Area: 34.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false