N-[(2-nitrophenyl)methyl]cyclopropanamine

• ChemBase ID: 258713
• Molecular Formular: C10H12N2O2
• Molecular Mass: 192.21448
• Monoisotopic Mass: 192.08987763
• SMILES: [N+](=O)(c1c(CNC2CC2)cccc1)[O-]
• Canonical SMILES: [O-][N+](=O)c1ccccc1CNC1CC1
• InChI: InChI=1S/C10H12N2O2/c13-12(14)10-4-2-1-3-8(10)7-11-9-5-6-9/h1-4,9,11H,5-7H2
• InChIKey: YEKQXQGNWNIMBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09812611
• PubChem SID: 164314623
• PubChem CID: 20121482

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.9482822
• LogD (pH = 7.4): 0.6802959
• Log P: 1.9371433
• Molar Refractivity: 53.8419 cm^3
• Polarizability: 20.347723 Å^3
• Polar Surface Area: 57.85 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.527

Product Information

• Purity: 95%