6-chloro-2-[[(2S)-1-hydroxybutan-2-yl]amino]quinoline-4-carbonitrile

C14H14ClN3O — CID 133434714

IUPAC6-chloro-2-[[(2S)-1-hydroxybutan-2-yl]amino]quinoline-4-carbonitrile
SMILESCC[C@@H](CO)Nc1cc(C#N)c2cc(Cl)ccc2n1
InChIInChI=1S/C14H14ClN3O/c1-2-11(8-19)17-14-5-9(7-16)12-6-10(15)3-4-13(12)18-14/h3-6,11,19H,2,8H2,1H3,(H,17,18)/t11-/m0/s1
InChIKeyGVQMMWOMQWLMJF-NSHDSACASA-N
MW275.74 g/mol
LogP2.94
Rot. Bonds4

About 6-chloro-2-[[(2S)-1-hydroxybutan-2-yl]amino]quinoline-4-carbonitrile

6-chloro-2-[[(2S)-1-hydroxybutan-2-yl]amino]quinoline-4-carbonitrile (PubChem CID 133434714) has the molecular formula C14H14ClN3O and a molecular weight of 275.74 g/mol. Its IUPAC name is 6-chloro-2-[[(2S)-1-hydroxybutan-2-yl]amino]quinoline-4-carbonitrile.

Molecular Properties

Compound Name6-chloro-2-[[(2S)-1-hydroxybutan-2-yl]amino]quinoline-4-carbonitrile
PubChem CID133434714
Molecular FormulaC14H14ClN3O
Molecular Weight275.74 g/mol
Exact Mass275.08
IUPAC Name6-chloro-2-[[(2S)-1-hydroxybutan-2-yl]amino]quinoline-4-carbonitrile
SMILESCC[C@@H](CO)Nc1cc(C#N)c2cc(Cl)ccc2n1
InChIInChI=1S/C14H14ClN3O/c1-2-11(8-19)17-14-5-9(7-16)12-6-10(15)3-4-13(12)18-14/h3-6,11,19H,2,8H2,1H3,(H,17,18)/t11-/m0/s1
InChIKeyGVQMMWOMQWLMJF-NSHDSACASA-N
XLogP2.94
TPSA68.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.74
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[(2S)-1-hydroxybutan-2-yl]amino]-6-nitroquinoline-4-carbonitrile
CID 133434507
(2S)-2-[(6-chloro-4-cyanoquinolin-2-yl)amino]-3-hydroxy-N-methylpropanamide
CID 99783817
methyl 3-[(6-chloro-4-cyanoquinolin-2-yl)amino]hexanoate
CID 133444283
6-chloro-2-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]quinoline-4-carbonitrile
CID 133429186
6-chloro-2-[1-(1,3,5-trimethylpyrazol-4-yl)propylamino]quinoline-4-carbonitrile
CID 133427882
6-chloro-2-[[1-(furan-2-yl)-3-hydroxypropyl]amino]quinoline-4-carbonitrile
CID 133490796
6-chloro-2-[1-(5-methyl-1,3-thiazol-2-yl)ethylamino]quinoline-4-carbonitrile
CID 133337280
6-chloro-2-[(2S)-2,3-dihydroxypropyl]sulfanylquinoline-4-carbonitrile
CID 97157982
2-[(1-hydroxy-3-methylbutan-2-yl)amino]quinoline-4-carbonitrile
CID 79249281
6-chloro-2-(3-hydroxybutan-2-ylsulfanyl)quinoline-4-carbonitrile
CID 133428131
6-chloro-2-[[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]quinoline-4-carbonitrile
CID 75440695
3-[(6-chloro-4-cyanoquinolin-2-yl)amino]-N-phenylpropanamide
CID 133304285

Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-[[(2S)-1-hydroxybutan-2-yl]amino]quinoline-4-carbonitrile?
The IUPAC name of 6-chloro-2-[[(2S)-1-hydroxybutan-2-yl]amino]quinoline-4-carbonitrile (CID 133434714) is 6-chloro-2-[[(2S)-1-hydroxybutan-2-yl]amino]quinoline-4-carbonitrile.
What is the SMILES notation for 6-chloro-2-[[(2S)-1-hydroxybutan-2-yl]amino]quinoline-4-carbonitrile?
The canonical SMILES for 6-chloro-2-[[(2S)-1-hydroxybutan-2-yl]amino]quinoline-4-carbonitrile is CC[C@@H](CO)Nc1cc(C#N)c2cc(Cl)ccc2n1.
What is the InChIKey of 6-chloro-2-[[(2S)-1-hydroxybutan-2-yl]amino]quinoline-4-carbonitrile?
The InChIKey is GVQMMWOMQWLMJF-NSHDSACASA-N. The full InChI is InChI=1S/C14H14ClN3O/c1-2-11(8-19)17-14-5-9(7-16)12-6-10(15)3-4-13(12)18-14/h3-6,11,19H,2,8H2,1H3,(H,17,18)/t11-/m0/s1.
What are the key properties of 6-chloro-2-[[(2S)-1-hydroxybutan-2-yl]amino]quinoline-4-carbonitrile?
6-chloro-2-[[(2S)-1-hydroxybutan-2-yl]amino]quinoline-4-carbonitrile has a molecular weight of 275.74 g/mol, XLogP of 2.94, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-[[(2S)-1-hydroxybutan-2-yl]amino]quinoline-4-carbonitrile is sourced from PubChem (CID 133434714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).