[(4-ethoxyphenyl)methyl](furan-2-ylmethyl)amine

• ChemBase ID: 13253
• Molecular Formular: C14H17NO2
• Molecular Mass: 231.29028
• Monoisotopic Mass: 231.12592879
• SMILES: c1cc(oc1)CNCc1ccc(cc1)OCC
• Canonical SMILES: CCOc1ccc(cc1)CNCc1ccco1
• InChI: InChI=1S/C14H17NO2/c1-2-16-13-7-5-12(6-8-13)10-15-11-14-4-3-9-17-14/h3-9,15H,2,10-11H2,1H3
• InChIKey: FOMMAQICXGVACL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(4-ethoxyphenyl)methyl](furan-2-ylmethyl)amine
• IUPAC Traditional name: [(4-ethoxyphenyl)methyl](furan-2-ylmethyl)amine
• Synonyms: (4-Ethoxy-benzyl)-furan-2-ylmethyl-amine

Database IDs

• MDL Number: MFCD03446306
• PubChem SID: 160976560
• PubChem CID: 795889

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.27766547
• LogD (pH = 7.4): 1.984326
• Log P: 2.5154512
• Molar Refractivity: 67.5213 cm^3
• Polarizability: 26.351625 Å^3
• Polar Surface Area: 34.4 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false