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

• ChemBase ID: 281284
• Molecular Formular: C12H17N
• Molecular Mass: 175.27008
• Monoisotopic Mass: 175.13609955
• SMILES: N1c2c(C(CC1(C)C)C)cccc2
• Canonical SMILES: CC1CC(C)(C)Nc2c1cccc2
• InChI: InChI=1S/C12H17N/c1-9-8-12(2,3)13-11-7-5-4-6-10(9)11/h4-7,9,13H,8H2,1-3H3
• InChIKey: KSNRDYQOHXQKAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 4497-58-9
• MDL Number: MFCD00957562
• PubChem SID: 180666815
• PubChem CID: 107292

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.8435454
• LogD (pH = 7.4): 2.9136798
• Log P: 2.9146519
• Molar Refractivity: 57.768 cm^3
• Polarizability: 21.75173 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.742

Product Information

• Purity: 95%; 97%