3-chloro-7-(dibutylamino)quinoline-8-carbonitrile

C18H22ClN3 — CID 13206525

IUPAC3-chloro-7-(dibutylamino)quinoline-8-carbonitrile
SMILESCCCCN(CCCC)c1ccc2cc(Cl)cnc2c1C#N
InChIInChI=1S/C18H22ClN3/c1-3-5-9-22(10-6-4-2)17-8-7-14-11-15(19)13-21-18(14)16(17)12-20/h7-8,11,13H,3-6,9-10H2,1-2H3
InChIKeyMVTVGUDJRVPJPT-UHFFFAOYSA-N
MW315.85 g/mol
LogP5.17
Rot. Bonds7

About 3-chloro-7-(dibutylamino)quinoline-8-carbonitrile

3-chloro-7-(dibutylamino)quinoline-8-carbonitrile (PubChem CID 13206525) has the molecular formula C18H22ClN3 and a molecular weight of 315.85 g/mol. Its IUPAC name is 3-chloro-7-(dibutylamino)quinoline-8-carbonitrile.

Molecular Properties

Compound Name3-chloro-7-(dibutylamino)quinoline-8-carbonitrile
PubChem CID13206525
Molecular FormulaC18H22ClN3
Molecular Weight315.85 g/mol
Exact Mass315.15
IUPAC Name3-chloro-7-(dibutylamino)quinoline-8-carbonitrile
SMILESCCCCN(CCCC)c1ccc2cc(Cl)cnc2c1C#N
InChIInChI=1S/C18H22ClN3/c1-3-5-9-22(10-6-4-2)17-8-7-14-11-15(19)13-21-18(14)16(17)12-20/h7-8,11,13H,3-6,9-10H2,1-2H3
InChIKeyMVTVGUDJRVPJPT-UHFFFAOYSA-N
XLogP5.17
TPSA39.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500315.85
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

7-[butyl(ethyl)amino]-3-chloroquinoline-8-carbonitrile
CID 13206532
4-chloro-2-(dibutylamino)benzonitrile
CID 63510927
3-[butyl(propyl)amino]-6-methoxyquinoline-4-carbonitrile
CID 176958580
4-(dibutylamino)pyridine-2-carbonitrile
CID 62924779
N-butyl-3-chloro-N-ethylpyridin-4-amine
CID 133352222
6-chloro-N-ethyl-N-propyl-1,8-naphthyridin-2-amine
CID 139316259
N-butyl-7,8-difluoro-N-methylquinoline-3-carboxamide
CID 110490062
2-chloro-N,N-dihexylaniline
CID 139723528
N,N-dibutyl-2,9-dimethyl-1,10-phenanthrolin-5-amine
CID 90290083
N,N-dibutyl-5-chloro-2-(methylaminomethyl)aniline
CID 114847834
4-(1-aminoethyl)-N,N-dibutyl-2-chloroaniline
CID 63532066
2-[butyl(methyl)amino]-6-chlorobenzonitrile
CID 60678513

Frequently Asked Questions

What is the IUPAC name of 3-chloro-7-(dibutylamino)quinoline-8-carbonitrile?
The IUPAC name of 3-chloro-7-(dibutylamino)quinoline-8-carbonitrile (CID 13206525) is 3-chloro-7-(dibutylamino)quinoline-8-carbonitrile.
What is the SMILES notation for 3-chloro-7-(dibutylamino)quinoline-8-carbonitrile?
The canonical SMILES for 3-chloro-7-(dibutylamino)quinoline-8-carbonitrile is CCCCN(CCCC)c1ccc2cc(Cl)cnc2c1C#N.
What is the InChIKey of 3-chloro-7-(dibutylamino)quinoline-8-carbonitrile?
The InChIKey is MVTVGUDJRVPJPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClN3/c1-3-5-9-22(10-6-4-2)17-8-7-14-11-15(19)13-21-18(14)16(17)12-20/h7-8,11,13H,3-6,9-10H2,1-2H3.
What are the key properties of 3-chloro-7-(dibutylamino)quinoline-8-carbonitrile?
3-chloro-7-(dibutylamino)quinoline-8-carbonitrile has a molecular weight of 315.85 g/mol, XLogP of 5.17, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-7-(dibutylamino)quinoline-8-carbonitrile is sourced from PubChem (CID 13206525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).