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

• ChemBase ID: 25193
• Molecular Formular: C13H19NO
• Molecular Mass: 205.29606
• Monoisotopic Mass: 205.14666423
• SMILES: c12NC(CC(c1cccc2OC)C)(C)C
• Canonical SMILES: COc1cccc2c1NC(C)(C)CC2C
• InChI: InChI=1S/C13H19NO/c1-9-8-13(2,3)14-12-10(9)6-5-7-11(12)15-4/h5-7,9,14H,8H2,1-4H3
• InChIKey: VRGWTUYPGVAHGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-methoxy-2,2,4-trimethyl-1,2,3,4-tetrahydroquinoline
• IUPAC Traditional name: 8-methoxy-2,2,4-trimethyl-3,4-dihydro-1H-quinoline
• Synonyms: 8-Methoxy-2,2,4-trimethyl-1,2,3,4-tetrahydroquinoline

Database IDs

• MDL Number: MFCD03409355
• PubChem SID: 160988500
• PubChem CID: 4266080

CALCULATED PROPERTIES

• Acid pKa: 19.255152
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.5998337
• LogD (pH = 7.4): 2.7546005
• Log P: 2.7569807
• Molar Refractivity: 64.2312 cm^3
• Polarizability: 24.238964 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false