N-[(2-nitrophenyl)methyl]cycloheptanamine

• ChemBase ID: 310905
• Molecular Formular: C14H20N2O2
• Molecular Mass: 248.3208
• Monoisotopic Mass: 248.15247789
• SMILES: [N+](=O)(c1c(CNC2CCCCCC2)cccc1)[O-]
• Canonical SMILES: [O-][N+](=O)c1ccccc1CNC1CCCCCC1
• InChI: InChI=1S/C14H20N2O2/c17-16(18)14-10-6-5-7-12(14)11-15-13-8-3-1-2-4-9-13/h5-7,10,13,15H,1-4,8-9,11H2
• InChIKey: ZDTUMDFAPMJSSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 355382-89-7
• MDL Number: MFCD01135773

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.5749134
• LogD (pH = 7.4): 1.8093028
• Log P: 3.715418
• Molar Refractivity: 71.2417 cm^3
• Polarizability: 27.707966 Å^3
• Polar Surface Area: 55.17 Å^2