2-(furan-2-ylmethoxy)-4-methylaniline

• ChemBase ID: 19881
• Molecular Formular: C12H13NO2
• Molecular Mass: 203.23712
• Monoisotopic Mass: 203.09462866
• SMILES: c1(OCc2occc2)c(ccc(c1)C)N
• Canonical SMILES: Cc1ccc(c(c1)OCc1ccco1)N
• InChI: InChI=1S/C12H13NO2/c1-9-4-5-11(13)12(7-9)15-8-10-3-2-6-14-10/h2-7H,8,13H2,1H3
• InChIKey: KDBHMFDZENNEMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(furan-2-ylmethoxy)-4-methylaniline
• IUPAC Traditional name: 2-(furan-2-ylmethoxy)-4-methylaniline
• Synonyms: 2-(2-Furylmethoxy)-4-methylaniline

Database IDs

• MDL Number: MFCD08687930
• PubChem SID: 160983188
• PubChem CID: 26189530

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2445462
• LogD (pH = 7.4): 2.2842588
• Log P: 2.2847898
• Molar Refractivity: 59.2663 cm^3
• Polarizability: 22.203148 Å^3
• Polar Surface Area: 48.39 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false