N-[(2-nitrophenyl)methyl]cyclohexanamine

• ChemBase ID: 310906
• Molecular Formular: C13H18N2O2
• Molecular Mass: 234.29422
• Monoisotopic Mass: 234.13682783
• SMILES: [N+](=O)(c1c(CNC2CCCCC2)cccc1)[O-]
• Canonical SMILES: [O-][N+](=O)c1ccccc1CNC1CCCCC1
• InChI: InChI=1S/C13H18N2O2/c16-15(17)13-9-5-4-6-11(13)10-14-12-7-2-1-3-8-12/h4-6,9,12,14H,1-3,7-8,10H2
• InChIKey: CAIAXUOSOILHKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-nitrophenyl)methyl]cyclohexanamine
• IUPAC Traditional name: N-[(2-nitrophenyl)methyl]cyclohexanamine
• Synonyms: N-(2-nitrobenzyl)cyclohexanamine

Database IDs

• CAS Number: 52505-10-9
• MDL Number: MFCD00981050

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.15338954
• LogD (pH = 7.4): 1.4601518
• Log P: 3.2708495
• Molar Refractivity: 66.6407 cm^3
• Polarizability: 25.866575 Å^3
• Polar Surface Area: 55.17 Å^2