6,7-dimethoxy-2-[2-(4-nitrophenyl)ethyl]-1,2,3,4-tetrahydroisoquinoline

• ChemBase ID: 178339
• Molecular Formular: C19H22N2O4
• Molecular Mass: 342.38898
• Monoisotopic Mass: 342.15795719
• SMILES: c1c(c(cc2c1CCN(C2)CCc1ccc(cc1)[N+](=O)[O-])OC)OC
• Canonical SMILES: COc1cc2CN(CCc3ccc(cc3)[N+](=O)[O-])CCc2cc1OC
• InChI: InChI=1S/C19H22N2O4/c1-24-18-11-15-8-10-20(13-16(15)12-19(18)25-2)9-7-14-3-5-17(6-4-14)21(22)23/h3-6,11-12H,7-10,13H2,1-2H3
• InChIKey: APCRFYGXPUAKFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6,7-dimethoxy-2-[2-(4-nitrophenyl)ethyl]-1,2,3,4-tetrahydroisoquinoline
• IUPAC Traditional name: 6,7-dimethoxy-2-[2-(4-nitrophenyl)ethyl]-3,4-dihydro-1H-isoquinoline
• Synonyms: 1,2,3,4-Tetrahydro-6,7-dimethoxy-2-[2-(4-nitrophenyl)ethyl]isoquinoline

Database IDs

• CAS Number: 82925-01-7
• PubChem SID: 164234249
• PubChem CID: 10427476

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.86190337
• LogD (pH = 7.4): 2.6328304
• Log P: 3.592307
• Molar Refractivity: 97.529 cm^3
• Polarizability: 36.664036 Å^3
• Polar Surface Area: 67.52 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethyl Acetate; Methanol
• Apperance: White Solid