6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinoline-1-carbonitrile

• ChemBase ID: 213850
• Molecular Formular: C13H16N2O2
• Molecular Mass: 232.27834
• Monoisotopic Mass: 232.12117776
• SMILES: c12C(N(CCc1cc(c(c2)OC)OC)C)C#N
• Canonical SMILES: N#CC1N(C)CCc2c1cc(OC)c(c2)OC
• InChI: InChI=1S/C13H16N2O2/c1-15-5-4-9-6-12(16-2)13(17-3)7-10(9)11(15)8-14/h6-7,11H,4-5H2,1-3H3
• InChIKey: LGBAUNCAVZTDGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinoline-1-carbonitrile
• IUPAC Traditional name: 6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinoline-1-carbonitrile

Database IDs

• PubChem SID: 164269760
• PubChem CID: 4869030

CALCULATED PROPERTIES

• Acid pKa: 14.48814
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.3729935
• LogD (pH = 7.4): 1.3868968
• Log P: 1.387077
• Molar Refractivity: 65.6459 cm^3
• Polarizability: 25.127522 Å^3
• Polar Surface Area: 45.49 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds