[2-(4-chlorophenyl)ethyl][(2-nitrophenyl)methyl]amine

• ChemBase ID: 310960
• Molecular Formular: C15H15ClN2O2
• Molecular Mass: 290.7448
• Monoisotopic Mass: 290.08220541
• SMILES: [N+](=O)(c1c(CNCCc2ccc(Cl)cc2)cccc1)[O-]
• Canonical SMILES: Clc1ccc(cc1)CCNCc1ccccc1[N+](=O)[O-]
• InChI: InChI=1S/C15H15ClN2O2/c16-14-7-5-12(6-8-14)9-10-17-11-13-3-1-2-4-15(13)18(19)20/h1-8,17H,9-11H2
• InChIKey: HWUPSPKQMCCHJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 418780-23-1
• MDL Number: MFCD01135881

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0539643
• LogD (pH = 7.4): 2.5304415
• Log P: 4.088758
• Molar Refractivity: 79.7989 cm^3
• Polarizability: 30.609695 Å^3
• Polar Surface Area: 55.17 Å^2