N-[(3-nitrophenyl)methyl]cyclopropanamine

• ChemBase ID: 258712
• Molecular Formular: C10H12N2O2
• Molecular Mass: 192.21448
• Monoisotopic Mass: 192.08987763
• SMILES: [N+](=O)(c1cc(CNC2CC2)ccc1)[O-]
• Canonical SMILES: [O-][N+](=O)c1cccc(c1)CNC1CC1
• InChI: InChI=1S/C10H12N2O2/c13-12(14)10-3-1-2-8(6-10)7-11-9-4-5-9/h1-3,6,9,11H,4-5,7H2
• InChIKey: GWSJEOSLGCHZPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07408042
• PubChem SID: 164314622
• PubChem CID: 4719884

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.1015004
• LogD (pH = 7.4): 0.3690848
• Log P: 1.9371433
• Molar Refractivity: 53.8419 cm^3
• Polarizability: 20.34739 Å^3
• Polar Surface Area: 57.85 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.607

Product Information

• Purity: 95%