6-chloro-2-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]quinoline-4-carbonitrile

C14H14ClN3O2 — CID 133429186

IUPAC6-chloro-2-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]quinoline-4-carbonitrile
SMILESCC(CO)(CO)Nc1cc(C#N)c2cc(Cl)ccc2n1
InChIInChI=1S/C14H14ClN3O2/c1-14(7-19,8-20)18-13-4-9(6-16)11-5-10(15)2-3-12(11)17-13/h2-5,19-20H,7-8H2,1H3,(H,17,18)
InChIKeyRCMQTQQMYREGGG-UHFFFAOYSA-N
MW291.74 g/mol
LogP1.92
Rot. Bonds4

About 6-chloro-2-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]quinoline-4-carbonitrile

6-chloro-2-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]quinoline-4-carbonitrile (PubChem CID 133429186) has the molecular formula C14H14ClN3O2 and a molecular weight of 291.74 g/mol. Its IUPAC name is 6-chloro-2-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]quinoline-4-carbonitrile.

Molecular Properties

Compound Name6-chloro-2-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]quinoline-4-carbonitrile
PubChem CID133429186
Molecular FormulaC14H14ClN3O2
Molecular Weight291.74 g/mol
Exact Mass291.08
IUPAC Name6-chloro-2-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]quinoline-4-carbonitrile
SMILESCC(CO)(CO)Nc1cc(C#N)c2cc(Cl)ccc2n1
InChIInChI=1S/C14H14ClN3O2/c1-14(7-19,8-20)18-13-4-9(6-16)11-5-10(15)2-3-12(11)17-13/h2-5,19-20H,7-8H2,1H3,(H,17,18)
InChIKeyRCMQTQQMYREGGG-UHFFFAOYSA-N
XLogP1.92
TPSA89.17 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.74
LogP ≤ 51.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

6-chloro-2-[[(2S)-1-hydroxybutan-2-yl]amino]quinoline-4-carbonitrile
CID 133434714
(2S)-2-[(6-chloro-4-cyanoquinolin-2-yl)amino]-3-hydroxy-N-methylpropanamide
CID 99783817
3-[(6-chloro-4-cyanoquinolin-2-yl)amino]-N-phenylpropanamide
CID 133304285
6-chloro-2-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methylamino]quinoline-4-carbonitrile
CID 133304489
2-[3-(hydroxymethyl)pentan-3-ylamino]quinoline-4-carbonitrile
CID 63884076
6-chloro-2-[[1-(furan-2-yl)-3-hydroxypropyl]amino]quinoline-4-carbonitrile
CID 133490796
6-chloro-2-(3-hydroxybutan-2-ylsulfanyl)quinoline-4-carbonitrile
CID 133428131
methyl 3-[(6-chloro-4-cyanoquinolin-2-yl)amino]hexanoate
CID 133444283
6-chloro-2-[(5-methylimidazo[1,2-a]pyridin-2-yl)methylamino]quinoline-4-carbonitrile
CID 133309480
6-chloro-2-[2-(2,5-dioxoimidazolidin-1-yl)ethylamino]quinoline-4-carbonitrile
CID 133310077
6-chloro-2-[1-(5-methyl-1,3-thiazol-2-yl)ethylamino]quinoline-4-carbonitrile
CID 133337280
2-[(1-amino-2,4-dimethylpentan-2-yl)amino]quinoline-4-carbonitrile
CID 115310050

Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]quinoline-4-carbonitrile?
The IUPAC name of 6-chloro-2-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]quinoline-4-carbonitrile (CID 133429186) is 6-chloro-2-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]quinoline-4-carbonitrile.
What is the SMILES notation for 6-chloro-2-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]quinoline-4-carbonitrile?
The canonical SMILES for 6-chloro-2-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]quinoline-4-carbonitrile is CC(CO)(CO)Nc1cc(C#N)c2cc(Cl)ccc2n1.
What is the InChIKey of 6-chloro-2-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]quinoline-4-carbonitrile?
The InChIKey is RCMQTQQMYREGGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClN3O2/c1-14(7-19,8-20)18-13-4-9(6-16)11-5-10(15)2-3-12(11)17-13/h2-5,19-20H,7-8H2,1H3,(H,17,18).
What are the key properties of 6-chloro-2-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]quinoline-4-carbonitrile?
6-chloro-2-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]quinoline-4-carbonitrile has a molecular weight of 291.74 g/mol, XLogP of 1.92, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]quinoline-4-carbonitrile is sourced from PubChem (CID 133429186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).