(2H-1,3-benzodioxol-5-ylmethyl)[(2-nitrophenyl)methyl]amine

• ChemBase ID: 310821
• Molecular Formular: C15H14N2O4
• Molecular Mass: 286.28266
• Monoisotopic Mass: 286.09535694
• SMILES: [N+](=O)(c1c(CNCc2cc3c(OCO3)cc2)cccc1)[O-]
• Canonical SMILES: [O-][N+](=O)c1ccccc1CNCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C15H14N2O4/c18-17(19)13-4-2-1-3-12(13)9-16-8-11-5-6-14-15(7-11)21-10-20-14/h1-7,16H,8-10H2
• InChIKey: LJLXYZNLLHQCTQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2H-1,3-benzodioxol-5-ylmethyl)[(2-nitrophenyl)methyl]amine
• IUPAC Traditional name: (2H-1,3-benzodioxol-5-ylmethyl)[(2-nitrophenyl)methyl]amine
• Synonyms: (1,3-benzodioxol-5-ylmethyl)(2-nitrobenzyl)amine

Database IDs

• CAS Number: 416888-55-6
• MDL Number: MFCD01454418

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.38781422
• LogD (pH = 7.4): 2.1206856
• Log P: 2.8192854
• Molar Refractivity: 76.006 cm^3
• Polarizability: 29.461369 Å^3
• Polar Surface Area: 73.63 Å^2