4,4-dimethyl-1,2,3,4-tetrahydroisoquinoline-6-carbonitrile hydrochloride

• ChemBase ID: 796860
• Molecular Formular: C12H15ClN2
• Molecular Mass: 222.7139
• Monoisotopic Mass: 222.09237617
• SMILES: Cl.c1cc2c(cc1C#N)C(CNC2)(C)C
• Canonical SMILES: N#Cc1ccc2c(c1)C(C)(C)CNC2.Cl
• InChI: InChI=1S/C12H14N2.ClH/c1-12(2)8-14-7-10-4-3-9(6-13)5-11(10)12;/h3-5,14H,7-8H2,1-2H3;1H
• InChIKey: AWYAUGSXARMLPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,4-dimethyl-1,2,3,4-tetrahydroisoquinoline-6-carbonitrile hydrochloride
• IUPAC Traditional name: 4,4-dimethyl-2,3-dihydro-1H-isoquinoline-6-carbonitrile hydrochloride
• Synonyms: 4,4-DiMethyl-1,2,3,4-tetrahydroisoquinoline-6-carbonitrile hydrochloride

Database IDs

• CAS Number: 1203686-13-8

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.9343126
• LogD (pH = 7.4): 0.405869
• Log P: 2.170553
• Molar Refractivity: 57.2069 cm^3
• Polarizability: 22.10115 Å^3
• Polar Surface Area: 35.82 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%