N-[(3-nitrophenyl)methyl]cyclohexanamine

• ChemBase ID: 310976
• Molecular Formular: C13H18N2O2
• Molecular Mass: 234.29422
• Monoisotopic Mass: 234.13682783
• SMILES: [N+](=O)(c1cc(CNC2CCCCC2)ccc1)[O-]
• Canonical SMILES: [O-][N+](=O)c1cccc(c1)CNC1CCCCC1
• InChI: InChI=1S/C13H18N2O2/c16-15(17)13-8-4-5-11(9-13)10-14-12-6-2-1-3-7-12/h4-5,8-9,12,14H,1-3,6-7,10H2
• InChIKey: ATQVNKQVUGCPIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3-nitrophenyl)methyl]cyclohexanamine
• IUPAC Traditional name: N-[(3-nitrophenyl)methyl]cyclohexanamine
• Synonyms: N-(3-nitrobenzyl)cyclohexanamine

Database IDs

• CAS Number: 59507-50-5
• MDL Number: MFCD01135655

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.085017875
• LogD (pH = 7.4): 1.1045197
• Log P: 3.2708495
• Molar Refractivity: 66.6407 cm^3
• Polarizability: 25.866236 Å^3
• Polar Surface Area: 55.17 Å^2