2,2,4-trimethyl-7-[(propan-2-yl)amino]-1,2,3,4-tetrahydroquinolin-6-ol

• ChemBase ID: 60653
• Molecular Formular: C15H24N2O
• Molecular Mass: 248.36386
• Monoisotopic Mass: 248.1888634
• SMILES: c12NC(CC(c1cc(c(c2)NC(C)C)O)C)(C)C
• Canonical SMILES: CC(Nc1cc2NC(C)(C)CC(c2cc1O)C)C
• InChI: InChI=1S/C15H24N2O/c1-9(2)16-13-7-12-11(6-14(13)18)10(3)8-15(4,5)17-12/h6-7,9-10,16-18H,8H2,1-5H3
• InChIKey: LNWIOMNDJMFPIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,4-trimethyl-7-[(propan-2-yl)amino]-1,2,3,4-tetrahydroquinolin-6-ol
• IUPAC Traditional name: 7-(isopropylamino)-2,2,4-trimethyl-3,4-dihydro-1H-quinolin-6-ol
• Synonyms: 7-(Isopropylamino)-2,2,4-trimethyl-1,2,3,4-tetrahydroquinolin-6-ol

Database IDs

• MDL Number: MFCD19103516
• PubChem SID: 162026394
• PubChem CID: 50878090

CALCULATED PROPERTIES

• Acid pKa: 11.195985
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.4348948
• LogD (pH = 7.4): 2.6756444
• Log P: 2.8572476
• Molar Refractivity: 79.1101 cm^3
• Polarizability: 28.982662 Å^3
• Polar Surface Area: 44.29 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false