(furan-2-ylmethyl)[2-(2-nitrophenoxy)ethyl]amine

• ChemBase ID: 311862
• Molecular Formular: C13H14N2O4
• Molecular Mass: 262.26126
• Monoisotopic Mass: 262.09535694
• SMILES: [N+](=O)(c1c(OCCNCc2occc2)cccc1)[O-]
• Canonical SMILES: [O-][N+](=O)c1ccccc1OCCNCc1ccco1
• InChI: InChI=1S/C13H14N2O4/c16-15(17)12-5-1-2-6-13(12)19-9-7-14-10-11-4-3-8-18-11/h1-6,8,14H,7,9-10H2
• InChIKey: YFFKHYNYEPTYJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (furan-2-ylmethyl)[2-(2-nitrophenoxy)ethyl]amine
• IUPAC Traditional name: (furan-2-ylmethyl)[2-(2-nitrophenoxy)ethyl]amine
• Synonyms: (2-furylmethyl)[2-(2-nitrophenoxy)ethyl]amine

Database IDs

• CAS Number: 91807-47-5
• MDL Number: MFCD03696319

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.15935172
• LogD (pH = 7.4): 1.5643755
• Log P: 2.1758752
• Molar Refractivity: 68.5696 cm^3
• Polarizability: 26.408264 Å^3
• Polar Surface Area: 77.54 Å^2