[2-(3-methoxyphenyl)ethyl][(4-nitrophenyl)methyl]amine

• ChemBase ID: 311068
• Molecular Formular: C16H18N2O3
• Molecular Mass: 286.32572
• Monoisotopic Mass: 286.13174245
• SMILES: [N+](=O)(c1ccc(cc1)CNCCc1cc(OC)ccc1)[O-]
• Canonical SMILES: COc1cccc(c1)CCNCc1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C16H18N2O3/c1-21-16-4-2-3-13(11-16)9-10-17-12-14-5-7-15(8-6-14)18(19)20/h2-8,11,17H,9-10,12H2,1H3
• InChIKey: WNHOPEFFCPHEDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(3-methoxyphenyl)ethyl][(4-nitrophenyl)methyl]amine
• IUPAC Traditional name: [2-(3-methoxyphenyl)ethyl][(4-nitrophenyl)methyl]amine
• Synonyms: 2-(3-methoxyphenyl)-N-(4-nitrobenzyl)ethanamine

Database IDs

• CAS Number: 355381-67-8
• MDL Number: MFCD01135251

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.17748363
• LogD (pH = 7.4): 1.3783357
• Log P: 3.3270419
• Molar Refractivity: 81.4573 cm^3
• Polarizability: 31.263575 Å^3
• Polar Surface Area: 64.4 Å^2