7-[butyl(ethyl)amino]-3-chloroquinoline-8-carbonitrile

C16H18ClN3 — CID 13206532

IUPAC7-[butyl(ethyl)amino]-3-chloroquinoline-8-carbonitrile
SMILESCCCCN(CC)c1ccc2cc(Cl)cnc2c1C#N
InChIInChI=1S/C16H18ClN3/c1-3-5-8-20(4-2)15-7-6-12-9-13(17)11-19-16(12)14(15)10-18/h6-7,9,11H,3-5,8H2,1-2H3
InChIKeyMYRSVYCOTHSCNU-UHFFFAOYSA-N
MW287.79 g/mol
LogP4.39
Rot. Bonds5

About 7-[butyl(ethyl)amino]-3-chloroquinoline-8-carbonitrile

7-[butyl(ethyl)amino]-3-chloroquinoline-8-carbonitrile (PubChem CID 13206532) has the molecular formula C16H18ClN3 and a molecular weight of 287.79 g/mol. Its IUPAC name is 7-[butyl(ethyl)amino]-3-chloroquinoline-8-carbonitrile.

Molecular Properties

Compound Name7-[butyl(ethyl)amino]-3-chloroquinoline-8-carbonitrile
PubChem CID13206532
Molecular FormulaC16H18ClN3
Molecular Weight287.79 g/mol
Exact Mass287.12
IUPAC Name7-[butyl(ethyl)amino]-3-chloroquinoline-8-carbonitrile
SMILESCCCCN(CC)c1ccc2cc(Cl)cnc2c1C#N
InChIInChI=1S/C16H18ClN3/c1-3-5-8-20(4-2)15-7-6-12-9-13(17)11-19-16(12)14(15)10-18/h6-7,9,11H,3-5,8H2,1-2H3
InChIKeyMYRSVYCOTHSCNU-UHFFFAOYSA-N
XLogP4.39
TPSA39.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.79
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Chloroquine
CID 2719
Sontoquine
CID 66553
(-)-Chloroquine
CID 444810
5-Amino-6-methylquinoline
CID 3022182
(+)-Chloroquine
CID 639540
4-(2-Methyl-1-pyrrolidyl)-7-chloroquinoline
CID 95382
2-Chloro-6-methylquinoline-3-carbonitrile
CID 706879
7-Chloro-4-(4-methyl-1-piperazinyl)quinoline
CID 7275193
N-(7-chloro-3-methyl-4-quinolyl)-N',N'-diethyl-ethane-1,2-diamine
CID 3796389
(R)-2-(6-chloropyridin-3-yl)-6-(2-(2-methylpyrrolidin-1-yl)ethyl)quinoline
CID 25156478
7-chloro-N-[[3-[[(4-dimethylaminophenyl)methyl-methyl-amino]methyl]phenyl]methyl]quinolin-4-amine
CID 44820000
Desmethylchloroquine
CID 3811576

Frequently Asked Questions

What is the IUPAC name of 7-[butyl(ethyl)amino]-3-chloroquinoline-8-carbonitrile?
The IUPAC name of 7-[butyl(ethyl)amino]-3-chloroquinoline-8-carbonitrile (CID 13206532) is 7-[butyl(ethyl)amino]-3-chloroquinoline-8-carbonitrile.
What is the SMILES notation for 7-[butyl(ethyl)amino]-3-chloroquinoline-8-carbonitrile?
The canonical SMILES for 7-[butyl(ethyl)amino]-3-chloroquinoline-8-carbonitrile is CCCCN(CC)c1ccc2cc(Cl)cnc2c1C#N.
What is the InChIKey of 7-[butyl(ethyl)amino]-3-chloroquinoline-8-carbonitrile?
The InChIKey is MYRSVYCOTHSCNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClN3/c1-3-5-8-20(4-2)15-7-6-12-9-13(17)11-19-16(12)14(15)10-18/h6-7,9,11H,3-5,8H2,1-2H3.
What are the key properties of 7-[butyl(ethyl)amino]-3-chloroquinoline-8-carbonitrile?
7-[butyl(ethyl)amino]-3-chloroquinoline-8-carbonitrile has a molecular weight of 287.79 g/mol, XLogP of 4.39, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[butyl(ethyl)amino]-3-chloroquinoline-8-carbonitrile is sourced from PubChem (CID 13206532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).