1-(4-chloro-8-phenylquinolin-3-yl)-2-(dibutylamino)ethanol

C25H31ClN2O — CID 90669704

IUPAC1-(4-chloro-8-phenylquinolin-3-yl)-2-(dibutylamino)ethanol
SMILESCCCCN(CCCC)CC(O)c1cnc2c(-c3ccccc3)cccc2c1Cl
InChIInChI=1S/C25H31ClN2O/c1-3-5-15-28(16-6-4-2)18-23(29)22-17-27-25-20(19-11-8-7-9-12-19)13-10-14-21(25)24(22)26/h7-14,17,23,29H,3-6,15-16,18H2,1-2H3
InChIKeyQEEFYFLUOKXILH-UHFFFAOYSA-N
MW410.99 g/mol
LogP6.49
Rot. Bonds10

About 1-(4-chloro-8-phenylquinolin-3-yl)-2-(dibutylamino)ethanol

1-(4-chloro-8-phenylquinolin-3-yl)-2-(dibutylamino)ethanol (PubChem CID 90669704) has the molecular formula C25H31ClN2O and a molecular weight of 410.99 g/mol. Its IUPAC name is 1-(4-chloro-8-phenylquinolin-3-yl)-2-(dibutylamino)ethanol.

Molecular Properties

Compound Name1-(4-chloro-8-phenylquinolin-3-yl)-2-(dibutylamino)ethanol
PubChem CID90669704
Molecular FormulaC25H31ClN2O
Molecular Weight410.99 g/mol
Exact Mass410.21
IUPAC Name1-(4-chloro-8-phenylquinolin-3-yl)-2-(dibutylamino)ethanol
SMILESCCCCN(CCCC)CC(O)c1cnc2c(-c3ccccc3)cccc2c1Cl
InChIInChI=1S/C25H31ClN2O/c1-3-5-15-28(16-6-4-2)18-23(29)22-17-27-25-20(19-11-8-7-9-12-19)13-10-14-21(25)24(22)26/h7-14,17,23,29H,3-6,15-16,18H2,1-2H3
InChIKeyQEEFYFLUOKXILH-UHFFFAOYSA-N
XLogP6.49
TPSA36.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.99
LogP ≤ 56.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-8-phenylquinolin-3-yl)-2-(dibutylamino)ethanol?
The IUPAC name of 1-(4-chloro-8-phenylquinolin-3-yl)-2-(dibutylamino)ethanol (CID 90669704) is 1-(4-chloro-8-phenylquinolin-3-yl)-2-(dibutylamino)ethanol.
What is the SMILES notation for 1-(4-chloro-8-phenylquinolin-3-yl)-2-(dibutylamino)ethanol?
The canonical SMILES for 1-(4-chloro-8-phenylquinolin-3-yl)-2-(dibutylamino)ethanol is CCCCN(CCCC)CC(O)c1cnc2c(-c3ccccc3)cccc2c1Cl.
What is the InChIKey of 1-(4-chloro-8-phenylquinolin-3-yl)-2-(dibutylamino)ethanol?
The InChIKey is QEEFYFLUOKXILH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31ClN2O/c1-3-5-15-28(16-6-4-2)18-23(29)22-17-27-25-20(19-11-8-7-9-12-19)13-10-14-21(25)24(22)26/h7-14,17,23,29H,3-6,15-16,18H2,1-2H3.
What are the key properties of 1-(4-chloro-8-phenylquinolin-3-yl)-2-(dibutylamino)ethanol?
1-(4-chloro-8-phenylquinolin-3-yl)-2-(dibutylamino)ethanol has a molecular weight of 410.99 g/mol, XLogP of 6.49, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-8-phenylquinolin-3-yl)-2-(dibutylamino)ethanol is sourced from PubChem (CID 90669704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).