2-(2,5-dimethoxy-4-nitrophenyl)ethan-1-amine

• ChemBase ID: 125316
• Molecular Formular: C10H14N2O4
• Molecular Mass: 226.22916
• Monoisotopic Mass: 226.09535694
• SMILES: [O-][N+](=O)c1cc(OC)c(cc1OC)CCN
• Canonical SMILES: NCCc1cc(OC)c(cc1OC)[N+](=O)[O-]
• InChI: InChI=1S/C10H14N2O4/c1-15-9-6-8(12(13)14)10(16-2)5-7(9)3-4-11/h5-6H,3-4,11H2,1-2H3
• InChIKey: ZMUSDZGRRJGRAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,5-dimethoxy-4-nitrophenyl)ethan-1-amine
• IUPAC Traditional name: 2-(2,5-dimethoxy-4-nitrophenyl)ethanamine
• Synonyms: 2C-N

Database IDs

• CAS Number: 261789-00-8
• PubChem SID: 162219666
• PubChem CID: 10036637
• Chemspider ID: 8212202
• Wikipedia Title: 2C-N

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.9855101
• LogD (pH = 7.4): -1.1352745
• Log P: 1.0123171
• Molar Refractivity: 59.5375 cm^3
• Polarizability: 22.411663 Å^3
• Polar Surface Area: 90.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true