2,4,8-trimethyl-1,2,3,4-tetrahydroquinoline

• ChemBase ID: 18654
• Molecular Formular: C12H17N
• Molecular Mass: 175.27008
• Monoisotopic Mass: 175.13609955
• SMILES: c12NC(CC(c1cccc2C)C)C
• Canonical SMILES: CC1CC(C)c2c(N1)c(C)ccc2
• InChI: InChI=1S/C12H17N/c1-8-5-4-6-11-9(2)7-10(3)13-12(8)11/h4-6,9-10,13H,7H2,1-3H3
• InChIKey: WHMVYUBNTUXFMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4,8-trimethyl-1,2,3,4-tetrahydroquinoline
• IUPAC Traditional name: 2,4,8-trimethyl-1,2,3,4-tetrahydroquinoline
• Synonyms: 2,4,8-Trimethyl-1,2,3,4-tetrahydro-quinoline

Database IDs

• MDL Number: MFCD03668544
• PubChem SID: 160981961
• PubChem CID: 661275

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.0757325
• LogD (pH = 7.4): 3.146515
• Log P: 3.1474967
• Molar Refractivity: 58.171 cm^3
• Polarizability: 21.671001 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false