N-(furan-2-ylmethyl)-3,4-dimethoxyaniline

• ChemBase ID: 11619
• Molecular Formular: C13H15NO3
• Molecular Mass: 233.2631
• Monoisotopic Mass: 233.10519335
• SMILES: c1ccoc1CNc1ccc(c(c1)OC)OC
• Canonical SMILES: COc1cc(NCc2ccco2)ccc1OC
• InChI: InChI=1S/C13H15NO3/c1-15-12-6-5-10(8-13(12)16-2)14-9-11-4-3-7-17-11/h3-8,14H,9H2,1-2H3
• InChIKey: UZZVBYZSDQDKBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(furan-2-ylmethyl)-3,4-dimethoxyaniline
• IUPAC Traditional name: N-(furan-2-ylmethyl)-3,4-dimethoxyaniline
• Synonyms: (3,4-Dimethoxy-phenyl)-furan-2-ylmethyl-amine; N-(furan-2-ylmethyl)-3,4-dimethoxyaniline

Database IDs

• CAS Number: 436088-80-1
• MDL Number: MFCD03110581
• PubChem SID: 160974926
• PubChem CID: 806827

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9072678
• LogD (pH = 7.4): 1.9152979
• Log P: 1.9154012
• Molar Refractivity: 66.1817 cm^3
• Polarizability: 24.805607 Å^3
• Polar Surface Area: 43.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false