N-[(4-nitrophenyl)methyl]cycloheptanamine

• ChemBase ID: 310939
• Molecular Formular: C14H20N2O2
• Molecular Mass: 248.3208
• Monoisotopic Mass: 248.15247789
• SMILES: [N+](=O)(c1ccc(CNC2CCCCCC2)cc1)[O-]
• Canonical SMILES: [O-][N+](=O)c1ccc(cc1)CNC1CCCCCC1
• InChI: InChI=1S/C14H20N2O2/c17-16(18)14-9-7-12(8-10-14)11-15-13-5-3-1-2-4-6-13/h7-10,13,15H,1-6,11H2
• InChIKey: JIFJLALKYPETLR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-nitrophenyl)methyl]cycloheptanamine
• IUPAC Traditional name: N-[(4-nitrophenyl)methyl]cycloheptanamine
• Synonyms: N-(4-nitrobenzyl)cycloheptanamine

Database IDs

• CAS Number: 355814-18-5
• MDL Number: MFCD01129753

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.5155253
• LogD (pH = 7.4): 1.430267
• Log P: 3.715418
• Molar Refractivity: 71.2417 cm^3
• Polarizability: 27.707573 Å^3
• Polar Surface Area: 55.17 Å^2