2-[2-aminoethyl(cyclohexyl)amino]-1-[8-methyl-2-(trifluoromethyl)quinolin-4-yl]ethanol

C21H28F3N3O — CID 70822615

IUPAC2-[2-aminoethyl(cyclohexyl)amino]-1-[8-methyl-2-(trifluoromethyl)quinolin-4-yl]ethanol
SMILESCc1cccc2c(C(O)CN(CCN)C3CCCCC3)cc(C(F)(F)F)nc12
InChIInChI=1S/C21H28F3N3O/c1-14-6-5-9-16-17(12-19(21(22,23)24)26-20(14)16)18(28)13-27(11-10-25)15-7-3-2-4-8-15/h5-6,9,12,15,18,28H,2-4,7-8,10-11,13,25H2,1H3
InChIKeyUSFDQNZZPVLWHX-UHFFFAOYSA-N
MW395.47 g/mol
LogP4.19
Rot. Bonds6

About 2-[2-aminoethyl(cyclohexyl)amino]-1-[8-methyl-2-(trifluoromethyl)quinolin-4-yl]ethanol

2-[2-aminoethyl(cyclohexyl)amino]-1-[8-methyl-2-(trifluoromethyl)quinolin-4-yl]ethanol (PubChem CID 70822615) has the molecular formula C21H28F3N3O and a molecular weight of 395.47 g/mol. Its IUPAC name is 2-[2-aminoethyl(cyclohexyl)amino]-1-[8-methyl-2-(trifluoromethyl)quinolin-4-yl]ethanol.

Molecular Properties

Compound Name2-[2-aminoethyl(cyclohexyl)amino]-1-[8-methyl-2-(trifluoromethyl)quinolin-4-yl]ethanol
PubChem CID70822615
Molecular FormulaC21H28F3N3O
Molecular Weight395.47 g/mol
Exact Mass395.22
IUPAC Name2-[2-aminoethyl(cyclohexyl)amino]-1-[8-methyl-2-(trifluoromethyl)quinolin-4-yl]ethanol
SMILESCc1cccc2c(C(O)CN(CCN)C3CCCCC3)cc(C(F)(F)F)nc12
InChIInChI=1S/C21H28F3N3O/c1-14-6-5-9-16-17(12-19(21(22,23)24)26-20(14)16)18(28)13-27(11-10-25)15-7-3-2-4-8-15/h5-6,9,12,15,18,28H,2-4,7-8,10-11,13,25H2,1H3
InChIKeyUSFDQNZZPVLWHX-UHFFFAOYSA-N
XLogP4.19
TPSA62.38 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.47
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-aminoethyl(cyclohexyl)amino]-1-[8-methyl-2-(trifluoromethyl)quinolin-4-yl]ethanol?
The IUPAC name of 2-[2-aminoethyl(cyclohexyl)amino]-1-[8-methyl-2-(trifluoromethyl)quinolin-4-yl]ethanol (CID 70822615) is 2-[2-aminoethyl(cyclohexyl)amino]-1-[8-methyl-2-(trifluoromethyl)quinolin-4-yl]ethanol.
What is the SMILES notation for 2-[2-aminoethyl(cyclohexyl)amino]-1-[8-methyl-2-(trifluoromethyl)quinolin-4-yl]ethanol?
The canonical SMILES for 2-[2-aminoethyl(cyclohexyl)amino]-1-[8-methyl-2-(trifluoromethyl)quinolin-4-yl]ethanol is Cc1cccc2c(C(O)CN(CCN)C3CCCCC3)cc(C(F)(F)F)nc12.
What is the InChIKey of 2-[2-aminoethyl(cyclohexyl)amino]-1-[8-methyl-2-(trifluoromethyl)quinolin-4-yl]ethanol?
The InChIKey is USFDQNZZPVLWHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28F3N3O/c1-14-6-5-9-16-17(12-19(21(22,23)24)26-20(14)16)18(28)13-27(11-10-25)15-7-3-2-4-8-15/h5-6,9,12,15,18,28H,2-4,7-8,10-11,13,25H2,1H3.
What are the key properties of 2-[2-aminoethyl(cyclohexyl)amino]-1-[8-methyl-2-(trifluoromethyl)quinolin-4-yl]ethanol?
2-[2-aminoethyl(cyclohexyl)amino]-1-[8-methyl-2-(trifluoromethyl)quinolin-4-yl]ethanol has a molecular weight of 395.47 g/mol, XLogP of 4.19, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-aminoethyl(cyclohexyl)amino]-1-[8-methyl-2-(trifluoromethyl)quinolin-4-yl]ethanol is sourced from PubChem (CID 70822615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).