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

• ChemBase ID: 311087
• Molecular Formular: C15H15ClN2O2
• Molecular Mass: 290.7448
• Monoisotopic Mass: 290.08220541
• SMILES: [N+](=O)(c1cc(CNCCc2ccc(Cl)cc2)ccc1)[O-]
• Canonical SMILES: Clc1ccc(cc1)CCNCc1cccc(c1)[N+](=O)[O-]
• InChI: InChI=1S/C15H15ClN2O2/c16-14-6-4-12(5-7-14)8-9-17-11-13-2-1-3-15(10-13)18(19)20/h1-7,10,17H,8-9,11H2
• InChIKey: LEGVWEYPZMWVER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 355383-31-2
• MDL Number: MFCD01135921

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.94655466
• LogD (pH = 7.4): 2.1749058
• Log P: 4.088758
• Molar Refractivity: 79.7989 cm^3
• Polarizability: 30.60936 Å^3
• Polar Surface Area: 55.17 Å^2