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

• ChemBase ID: 55974
• Molecular Formular: C14H21NO
• Molecular Mass: 219.32264
• Monoisotopic Mass: 219.1623143
• SMILES: N1c2c(C(CC1(C)C)C)cc(cc2)OCC
• Canonical SMILES: CCOc1ccc2c(c1)C(C)CC(N2)(C)C
• InChI: InChI=1S/C14H21NO/c1-5-16-11-6-7-13-12(8-11)10(2)9-14(3,4)15-13/h6-8,10,15H,5,9H2,1-4H3
• InChIKey: YLDDCEXDGNXCIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-ethoxy-2,2,4-trimethyl-1,2,3,4-tetrahydroquinoline
• IUPAC Traditional name: 6-ethoxy-2,2,4-trimethyl-3,4-dihydro-1H-quinoline
• Synonyms: 6-Ethoxy-2,2,4-trimethyl-1,2,3,4-tetrahydroquinoline

Database IDs

• CAS Number: 16489-90-0
• MDL Number: MFCD00006694
• PubChem SID: 162060737
• PubChem CID: 86013

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.6413789
• LogD (pH = 7.4): 3.1031046
• Log P: 3.1137886
• Molar Refractivity: 68.9798 cm^3
• Polarizability: 26.08195 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.374

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%