N-[(3-nitrophenyl)methyl]cyclopentanamine

• ChemBase ID: 311038
• Molecular Formular: C12H16N2O2
• Molecular Mass: 220.26764
• Monoisotopic Mass: 220.12117776
• SMILES: [N+](=O)(c1cc(CNC2CCCC2)ccc1)[O-]
• Canonical SMILES: [O-][N+](=O)c1cccc(c1)CNC1CCCC1
• InChI: InChI=1S/C12H16N2O2/c15-14(16)12-7-3-4-10(8-12)9-13-11-5-1-2-6-11/h3-4,7-8,11,13H,1-2,5-6,9H2
• InChIKey: QUQQPZINNSKFTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 355382-02-4
• MDL Number: MFCD01135391

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.34826294
• LogD (pH = 7.4): 0.7381371
• Log P: 2.8262806
• Molar Refractivity: 62.0397 cm^3
• Polarizability: 24.025614 Å^3
• Polar Surface Area: 55.17 Å^2