4,4,6-trimethyl-1,2,3,4-tetrahydroquinoline

• ChemBase ID: 799378
• Molecular Formular: C12H17N
• Molecular Mass: 175.27008
• Monoisotopic Mass: 175.13609955
• SMILES: c1cc2c(cc1C)C(CCN2)(C)C
• Canonical SMILES: Cc1ccc2c(c1)C(C)(C)CCN2
• InChI: InChI=1S/C12H17N/c1-9-4-5-11-10(8-9)12(2,3)6-7-13-11/h4-5,8,13H,6-7H2,1-3H3
• InChIKey: RDKAHMCUWYYTGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,4,6-trimethyl-1,2,3,4-tetrahydroquinoline
• IUPAC Traditional name: 4,4,6-trimethyl-2,3-dihydro-1H-quinoline
• Synonyms: 4,4,6-trimethyl-1,2,3,4-tetrahydroquinoline

Database IDs

• CAS Number: 32640-96-3

CALCULATED PROPERTIES

• Rotatable Bonds: 0
• Lipinski's Rule of Five: true
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.8375454
• LogD (pH = 7.4): 3.0279071
• Log P: 3.0309687
• Molar Refractivity: 58.2273 cm^3
• Polarizability: 21.669397 Å^3
• Polar Surface Area: 12.03 Å^2

PROPERTIES

Product Information

• Purity: 96%