1,3,3-trimethyl-1,2,3,4-tetrahydroisoquinoline

• ChemBase ID: 306502
• Molecular Formular: C12H17N
• Molecular Mass: 175.27008
• Monoisotopic Mass: 175.13609955
• SMILES: N1C(c2c(CC1(C)C)cccc2)C
• Canonical SMILES: CC1NC(C)(C)Cc2c1cccc2
• InChI: InChI=1S/C12H17N/c1-9-11-7-5-4-6-10(11)8-12(2,3)13-9/h4-7,9,13H,8H2,1-3H3
• InChIKey: JPJDSRANHWZZEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 41565-97-3
• MDL Number: MFCD00652585

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.502857
• LogD (pH = 7.4): 0.5018201
• Log P: 2.6852098
• Molar Refractivity: 56.0914 cm^3
• Polarizability: 22.153803 Å^3
• Polar Surface Area: 12.03 Å^2