[(4-methoxyphenyl)methyl][(2-nitrophenyl)methyl]amine

• ChemBase ID: 310884
• Molecular Formular: C15H16N2O3
• Molecular Mass: 272.29914
• Monoisotopic Mass: 272.11609238
• SMILES: [N+](=O)(c1c(CNCc2ccc(cc2)OC)cccc1)[O-]
• Canonical SMILES: COc1ccc(cc1)CNCc1ccccc1[N+](=O)[O-]
• InChI: InChI=1S/C15H16N2O3/c1-20-14-8-6-12(7-9-14)10-16-11-13-4-2-3-5-15(13)17(18)19/h2-9,16H,10-11H2,1H3
• InChIKey: YUMFEDPJTFIQCY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(4-methoxyphenyl)methyl][(2-nitrophenyl)methyl]amine
• IUPAC Traditional name: [(4-methoxyphenyl)methyl][(2-nitrophenyl)methyl]amine
• Synonyms: (4-methoxybenzyl)(2-nitrobenzyl)amine

Database IDs

• CAS Number: 7539-30-2
• MDL Number: MFCD01135940

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.47998735
• LogD (pH = 7.4): 2.2119005
• Log P: 3.0383806
• Molar Refractivity: 76.7023 cm^3
• Polarizability: 29.496824 Å^3
• Polar Surface Area: 64.4 Å^2