2,2,4-trimethyl-1,2,3,7-tetrahydroquinoline

• ChemBase ID: 109915
• Molecular Formular: C12H17N
• Molecular Mass: 175.27008
• Monoisotopic Mass: 175.13609955
• SMILES: CC1=C2C=CCC=C2NC(C)(C)C1
• Canonical SMILES: CC1=C2C=CCC=C2NC(C1)(C)C
• InChI: InChI=1S/C12H17N/c1-9-8-12(2,3)13-11-7-5-4-6-10(9)11/h4,6-7,13H,5,8H2,1-3H3
• InChIKey: BSOKQMCXEUUFEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,4-trimethyl-1,2,3,7-tetrahydroquinoline
• IUPAC Traditional name: 2,2,4-trimethyl-3,7-dihydro-1H-quinoline
• Synonyms: TRIMETHYLDIHYDROQUINOLINE, POLYMER

Database IDs

• CAS Number: 26780-96-1
• PubChem SID: 162095530
• PubChem CID: 4348291

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.097248
• LogD (pH = 7.4): 0.472139
• Log P: 1.8611096
• Molar Refractivity: 59.7706 cm^3
• Polarizability: 21.831337 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05213021

MP Biomedicals Rare Chemical collection