N-[(4-nitrophenyl)methyl]cyclopentanamine

• ChemBase ID: 311056
• Molecular Formular: C12H16N2O2
• Molecular Mass: 220.26764
• Monoisotopic Mass: 220.12117776
• SMILES: [N+](=O)(c1ccc(CNC2CCCC2)cc1)[O-]
• Canonical SMILES: [O-][N+](=O)c1ccc(cc1)CNC1CCCC1
• InChI: InChI=1S/C12H16N2O2/c15-14(16)12-7-5-10(6-8-12)9-13-11-3-1-2-4-11/h5-8,11,13H,1-4,9H2
• InChIKey: SBJOXANGVLVJFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 70000-59-8
• MDL Number: MFCD01134972

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.35422853
• LogD (pH = 7.4): 0.6983458
• Log P: 2.8262806
• Molar Refractivity: 62.0397 cm^3
• Polarizability: 24.02556 Å^3
• Polar Surface Area: 55.17 Å^2