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

• ChemBase ID: 312629
• Molecular Formular: C11H15N
• Molecular Mass: 161.2435
• Monoisotopic Mass: 161.12044949
• SMILES: N1C(Cc2c(C1)cccc2)(C)C
• Canonical SMILES: CC1(C)NCc2c(C1)cccc2
• InChI: InChI=1S/C11H15N/c1-11(2)7-9-5-3-4-6-10(9)8-12-11/h3-6,12H,7-8H2,1-2H3
• InChIKey: LTJQRZGEPZQDLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 28459-83-8
• MDL Number: MFCD00608545

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.9084922
• LogD (pH = 7.4): 0.16364542
• Log P: 2.2686348
• Molar Refractivity: 51.6726 cm^3
• Polarizability: 20.307205 Å^3
• Polar Surface Area: 12.03 Å^2