4,4-dimethyl-1,2,3,4-tetrahydroisoquinoline-5-carbonitrile

• ChemBase ID: 796594
• Molecular Formular: C12H14N2
• Molecular Mass: 186.25296
• Monoisotopic Mass: 186.11569846
• SMILES: c1cc2c(c(c1)C#N)C(CNC2)(C)C
• Canonical SMILES: N#Cc1cccc2c1C(C)(C)CNC2
• InChI: InChI=1S/C12H14N2/c1-12(2)8-14-7-10-5-3-4-9(6-13)11(10)12/h3-5,14H,7-8H2,1-2H3
• InChIKey: NXLYCHGSVCJTRX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,4-dimethyl-1,2,3,4-tetrahydroisoquinoline-5-carbonitrile
• IUPAC Traditional name: 4,4-dimethyl-2,3-dihydro-1H-isoquinoline-5-carbonitrile
• Synonyms: 4,4-DiMethyl-1,2,3,4-tetrahydroisoquinoline-5-carbonitrile

Database IDs

• CAS Number: 1203686-62-7

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.9285267
• LogD (pH = 7.4): 0.42583674
• Log P: 2.170553
• Molar Refractivity: 57.2069 cm^3
• Polarizability: 22.102285 Å^3
• Polar Surface Area: 35.82 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%