2-(cyclopropylamino)-1-[6,8-dichloro-2-(3,4-dichlorophenyl)quinolin-4-yl]ethanol

C20H16Cl4N2O — CID 90669061

IUPAC2-(cyclopropylamino)-1-[6,8-dichloro-2-(3,4-dichlorophenyl)quinolin-4-yl]ethanol
SMILESOC(CNC1CC1)c1cc(-c2ccc(Cl)c(Cl)c2)nc2c(Cl)cc(Cl)cc12
InChIInChI=1S/C20H16Cl4N2O/c21-11-6-14-13(19(27)9-25-12-2-3-12)8-18(26-20(14)17(24)7-11)10-1-4-15(22)16(23)5-10/h1,4-8,12,19,25,27H,2-3,9H2
InChIKeyWCRAFSNXCQIZKW-UHFFFAOYSA-N
MW442.17 g/mol
LogP6.30
Rot. Bonds5

About 2-(cyclopropylamino)-1-[6,8-dichloro-2-(3,4-dichlorophenyl)quinolin-4-yl]ethanol

2-(cyclopropylamino)-1-[6,8-dichloro-2-(3,4-dichlorophenyl)quinolin-4-yl]ethanol (PubChem CID 90669061) has the molecular formula C20H16Cl4N2O and a molecular weight of 442.17 g/mol. Its IUPAC name is 2-(cyclopropylamino)-1-[6,8-dichloro-2-(3,4-dichlorophenyl)quinolin-4-yl]ethanol.

Molecular Properties

Compound Name2-(cyclopropylamino)-1-[6,8-dichloro-2-(3,4-dichlorophenyl)quinolin-4-yl]ethanol
PubChem CID90669061
Molecular FormulaC20H16Cl4N2O
Molecular Weight442.17 g/mol
Exact Mass440.00
IUPAC Name2-(cyclopropylamino)-1-[6,8-dichloro-2-(3,4-dichlorophenyl)quinolin-4-yl]ethanol
SMILESOC(CNC1CC1)c1cc(-c2ccc(Cl)c(Cl)c2)nc2c(Cl)cc(Cl)cc12
InChIInChI=1S/C20H16Cl4N2O/c21-11-6-14-13(19(27)9-25-12-2-3-12)8-18(26-20(14)17(24)7-11)10-1-4-15(22)16(23)5-10/h1,4-8,12,19,25,27H,2-3,9H2
InChIKeyWCRAFSNXCQIZKW-UHFFFAOYSA-N
XLogP6.30
TPSA45.15 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.17
LogP ≤ 56.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(cyclopropylamino)-1-[6,8-dichloro-2-(3,4-dichlorophenyl)quinolin-4-yl]ethanol?
The IUPAC name of 2-(cyclopropylamino)-1-[6,8-dichloro-2-(3,4-dichlorophenyl)quinolin-4-yl]ethanol (CID 90669061) is 2-(cyclopropylamino)-1-[6,8-dichloro-2-(3,4-dichlorophenyl)quinolin-4-yl]ethanol.
What is the SMILES notation for 2-(cyclopropylamino)-1-[6,8-dichloro-2-(3,4-dichlorophenyl)quinolin-4-yl]ethanol?
The canonical SMILES for 2-(cyclopropylamino)-1-[6,8-dichloro-2-(3,4-dichlorophenyl)quinolin-4-yl]ethanol is OC(CNC1CC1)c1cc(-c2ccc(Cl)c(Cl)c2)nc2c(Cl)cc(Cl)cc12.
What is the InChIKey of 2-(cyclopropylamino)-1-[6,8-dichloro-2-(3,4-dichlorophenyl)quinolin-4-yl]ethanol?
The InChIKey is WCRAFSNXCQIZKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16Cl4N2O/c21-11-6-14-13(19(27)9-25-12-2-3-12)8-18(26-20(14)17(24)7-11)10-1-4-15(22)16(23)5-10/h1,4-8,12,19,25,27H,2-3,9H2.
What are the key properties of 2-(cyclopropylamino)-1-[6,8-dichloro-2-(3,4-dichlorophenyl)quinolin-4-yl]ethanol?
2-(cyclopropylamino)-1-[6,8-dichloro-2-(3,4-dichlorophenyl)quinolin-4-yl]ethanol has a molecular weight of 442.17 g/mol, XLogP of 6.30, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopropylamino)-1-[6,8-dichloro-2-(3,4-dichlorophenyl)quinolin-4-yl]ethanol is sourced from PubChem (CID 90669061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).