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

• ChemBase ID: 60654
• Molecular Formular: C18H21N
• Molecular Mass: 251.36604
• Monoisotopic Mass: 251.16739968
• SMILES: C1(c2c(NC(C1)(C)C)cccc2)(c1ccccc1)C
• Canonical SMILES: CC1(C)Nc2ccccc2C(C1)(C)c1ccccc1
• InChI: InChI=1S/C18H21N/c1-17(2)13-18(3,14-9-5-4-6-10-14)15-11-7-8-12-16(15)19-17/h4-12,19H,13H2,1-3H3
• InChIKey: OAKHEQUIFZCBFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00182056
• PubChem SID: 162026395
• PubChem CID: 4366538

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.3171453
• LogD (pH = 7.4): 4.3480935
• Log P: 4.348503
• Molar Refractivity: 92.8325 cm^3
• Polarizability: 31.38999 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%