[(3-nitrophenyl)methyl](2-phenylethyl)amine

• ChemBase ID: 311049
• Molecular Formular: C15H16N2O2
• Molecular Mass: 256.29974
• Monoisotopic Mass: 256.12117776
• SMILES: [N+](=O)(c1cc(CNCCc2ccccc2)ccc1)[O-]
• Canonical SMILES: [O-][N+](=O)c1cccc(c1)CNCCc1ccccc1
• InChI: InChI=1S/C15H16N2O2/c18-17(19)15-8-4-7-14(11-15)12-16-10-9-13-5-2-1-3-6-13/h1-8,11,16H,9-10,12H2
• InChIKey: LLMBTUCGGDSIQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3-nitrophenyl)methyl](2-phenylethyl)amine
• IUPAC Traditional name: [(3-nitrophenyl)methyl](2-phenylethyl)amine
• Synonyms: (3-nitrobenzyl)(2-phenylethyl)amine

Database IDs

• CAS Number: 104720-70-9
• MDL Number: MFCD01135809

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.33531222
• LogD (pH = 7.4): 1.5367769
• Log P: 3.484713
• Molar Refractivity: 74.9941 cm^3
• Polarizability: 28.74977 Å^3
• Polar Surface Area: 55.17 Å^2