2,2-dimethyl-1,2,3,4-tetrahydroquinoline

• ChemBase ID: 795967
• Molecular Formular: C11H15N
• Molecular Mass: 161.2435
• Monoisotopic Mass: 161.12044949
• SMILES: c1cc2c(cc1)CCC(N2)(C)C
• Canonical SMILES: CC1(C)CCc2c(N1)cccc2
• InChI: InChI=1S/C11H15N/c1-11(2)8-7-9-5-3-4-6-10(9)12-11/h3-6,12H,7-8H2,1-2H3
• InChIKey: YJVRDLFDNAGZBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-dimethyl-1,2,3,4-tetrahydroquinoline
• IUPAC Traditional name: 2,2-dimethyl-3,4-dihydro-1H-quinoline
• Synonyms: Quinoline, 1,2,3,4-tetrahydro-2,2-dimethyl-; 2,2-dimethyl-1,2,3,4-tetrahydroquinoline

Database IDs

• CAS Number: 20364-30-1

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.5459068
• LogD (pH = 7.4): 2.6265016
• Log P: 2.6276329
• Molar Refractivity: 53.2194 cm^3
• Polarizability: 19.9057 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%