N-(furan-2-ylmethyl)-2-(oxolan-2-ylmethoxy)aniline

• ChemBase ID: 28765
• Molecular Formular: C16H19NO3
• Molecular Mass: 273.32696
• Monoisotopic Mass: 273.13649347
• SMILES: c1(occc1)CNc1c(OCC2OCCC2)cccc1
• Canonical SMILES: C1COC(C1)COc1ccccc1NCc1ccco1
• InChI: InChI=1S/C16H19NO3/c1-2-8-16(20-12-14-6-4-10-19-14)15(7-1)17-11-13-5-3-9-18-13/h1-3,5,7-9,14,17H,4,6,10-12H2
• InChIKey: CWGQLGKZQXVKHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(furan-2-ylmethyl)-2-(oxolan-2-ylmethoxy)aniline
• IUPAC Traditional name: N-(furan-2-ylmethyl)-2-(oxolan-2-ylmethoxy)aniline
• Synonyms: N-(2-Furylmethyl)-2-(tetrahydro-2-furanylmethoxy)-aniline

Database IDs

• MDL Number: MFCD10687483
• PubChem SID: 160992072
• PubChem CID: 46736131

CALCULATED PROPERTIES

• Acid pKa: 17.303665
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.487787
• LogD (pH = 7.4): 2.4916124
• Log P: 2.4916615
• Molar Refractivity: 77.9732 cm^3
• Polarizability: 29.61459 Å^3
• Polar Surface Area: 43.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false