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

• ChemBase ID: 248562
• Molecular Formular: C12H17N
• Molecular Mass: 175.27008
• Monoisotopic Mass: 175.13609955
• SMILES: N1c2c(C(CC1C)(C)C)cccc2
• Canonical SMILES: CC1Nc2ccccc2C(C1)(C)C
• InChI: InChI=1S/C12H17N/c1-9-8-12(2,3)10-6-4-5-7-11(10)13-9/h4-7,9,13H,8H2,1-3H3
• InChIKey: IGZBTTJKEYOSEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD20679053
• PubChem SID: 164304472
• PubChem CID: 12715497

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.8617032
• LogD (pH = 7.4): 2.933131
• Log P: 2.9341223
• Molar Refractivity: 57.6049 cm^3
• Polarizability: 21.75104 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%