2-methyl-N-[(3-nitrophenyl)methyl]cyclohexan-1-amine

• ChemBase ID: 310859
• Molecular Formular: C14H20N2O2
• Molecular Mass: 248.3208
• Monoisotopic Mass: 248.15247789
• SMILES: [N+](=O)(c1cc(CNC2C(C)CCCC2)ccc1)[O-]
• Canonical SMILES: CC1CCCCC1NCc1cccc(c1)[N+](=O)[O-]
• InChI: InChI=1S/C14H20N2O2/c1-11-5-2-3-8-14(11)15-10-12-6-4-7-13(9-12)16(17)18/h4,6-7,9,11,14-15H,2-3,5,8,10H2,1H3
• InChIKey: KRAUCKDHEBBZGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-N-[(3-nitrophenyl)methyl]cyclohexan-1-amine
• IUPAC Traditional name: 2-methyl-N-[(3-nitrophenyl)methyl]cyclohexan-1-amine
• Synonyms: (2-methylcyclohexyl)(3-nitrobenzyl)amine

Database IDs

• CAS Number: 355816-37-4
• MDL Number: MFCD01134938

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.43290147
• LogD (pH = 7.4): 1.3207514
• Log P: 3.6358223
• Molar Refractivity: 71.1123 cm^3
• Polarizability: 27.707624 Å^3
• Polar Surface Area: 55.17 Å^2