N-[(2-nitrophenyl)methyl]cyclopentanamine

• ChemBase ID: 311069
• Molecular Formular: C12H16N2O2
• Molecular Mass: 220.26764
• Monoisotopic Mass: 220.12117776
• SMILES: [N+](=O)(c1c(CNC2CCCC2)cccc1)[O-]
• Canonical SMILES: [O-][N+](=O)c1ccccc1CNC1CCCC1
• InChI: InChI=1S/C12H16N2O2/c15-14(16)12-8-4-1-5-10(12)9-13-11-6-2-3-7-11/h1,4-5,8,11,13H,2-3,6-7,9H2
• InChIKey: JMTSOBGTJCORHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 355814-64-1
• MDL Number: MFCD00981405

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.2648317
• LogD (pH = 7.4): 1.1079932
• Log P: 2.8262806
• Molar Refractivity: 62.0397 cm^3
• Polarizability: 24.025951 Å^3
• Polar Surface Area: 55.17 Å^2