6-chloro-4-[(2-hydroxy-2,3-dimethylpentyl)amino]quinoline-3-carbonitrile

C17H20ClN3O — CID 133352675

IUPAC6-chloro-4-[(2-hydroxy-2,3-dimethylpentyl)amino]quinoline-3-carbonitrile
SMILESCCC(C)C(C)(O)CNc1c(C#N)cnc2ccc(Cl)cc12
InChIInChI=1S/C17H20ClN3O/c1-4-11(2)17(3,22)10-21-16-12(8-19)9-20-15-6-5-13(18)7-14(15)16/h5-7,9,11,22H,4,10H2,1-3H3,(H,20,21)
InChIKeyYKTURRATCJRLBU-UHFFFAOYSA-N
MW317.82 g/mol
LogP3.97
Rot. Bonds5

About 6-chloro-4-[(2-hydroxy-2,3-dimethylpentyl)amino]quinoline-3-carbonitrile

6-chloro-4-[(2-hydroxy-2,3-dimethylpentyl)amino]quinoline-3-carbonitrile (PubChem CID 133352675) has the molecular formula C17H20ClN3O and a molecular weight of 317.82 g/mol. Its IUPAC name is 6-chloro-4-[(2-hydroxy-2,3-dimethylpentyl)amino]quinoline-3-carbonitrile.

Molecular Properties

Compound Name6-chloro-4-[(2-hydroxy-2,3-dimethylpentyl)amino]quinoline-3-carbonitrile
PubChem CID133352675
Molecular FormulaC17H20ClN3O
Molecular Weight317.82 g/mol
Exact Mass317.13
IUPAC Name6-chloro-4-[(2-hydroxy-2,3-dimethylpentyl)amino]quinoline-3-carbonitrile
SMILESCCC(C)C(C)(O)CNc1c(C#N)cnc2ccc(Cl)cc12
InChIInChI=1S/C17H20ClN3O/c1-4-11(2)17(3,22)10-21-16-12(8-19)9-20-15-6-5-13(18)7-14(15)16/h5-7,9,11,22H,4,10H2,1-3H3,(H,20,21)
InChIKeyYKTURRATCJRLBU-UHFFFAOYSA-N
XLogP3.97
TPSA68.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.82
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-(benzylamino)-6-chloroquinoline-3-carbonitrile
CID 27371495
6-chloro-4-[1-(4-cyanophenyl)ethylamino]quinoline-3-carbonitrile
CID 133310729
6-chloro-4-[2-[4-(hydroxymethyl)phenyl]ethylamino]quinoline-3-carbonitrile
CID 133434869
6-chloro-4-[(4-methoxyphenyl)methylamino]quinoline-3-carbonitrile;hydrochloride
CID 71779770
6-chloro-4-[(2-ethoxy-4-pyridinyl)methylamino]quinoline-3-carbonitrile
CID 133316765
6-chloro-4-(4-methylanilino)quinoline-3-carbonitrile
CID 50768417
3-[[3-cyano-6-(difluoromethoxy)quinolin-4-yl]amino]-2-hydroxy-2-methylpropanoic acid
CID 122060998
2-[(6-chloro-3-cyanoquinolin-4-yl)amino]-N-(cyclopropylmethyl)acetamide
CID 133441762
6-bromo-4-(propylamino)quinoline-3-carbonitrile
CID 62190068
6-chloro-4-[(1-propanoylpyrrolidin-3-yl)amino]quinoline-3-carbonitrile
CID 133366599
6-chloro-4-(4-fluoroanilino)quinoline-3-carbonitrile
CID 50768733
4-[(6-chloro-3-cyanoquinolin-4-yl)amino]-N-cyclopropylbutanamide
CID 133317003

Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-[(2-hydroxy-2,3-dimethylpentyl)amino]quinoline-3-carbonitrile?
The IUPAC name of 6-chloro-4-[(2-hydroxy-2,3-dimethylpentyl)amino]quinoline-3-carbonitrile (CID 133352675) is 6-chloro-4-[(2-hydroxy-2,3-dimethylpentyl)amino]quinoline-3-carbonitrile.
What is the SMILES notation for 6-chloro-4-[(2-hydroxy-2,3-dimethylpentyl)amino]quinoline-3-carbonitrile?
The canonical SMILES for 6-chloro-4-[(2-hydroxy-2,3-dimethylpentyl)amino]quinoline-3-carbonitrile is CCC(C)C(C)(O)CNc1c(C#N)cnc2ccc(Cl)cc12.
What is the InChIKey of 6-chloro-4-[(2-hydroxy-2,3-dimethylpentyl)amino]quinoline-3-carbonitrile?
The InChIKey is YKTURRATCJRLBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClN3O/c1-4-11(2)17(3,22)10-21-16-12(8-19)9-20-15-6-5-13(18)7-14(15)16/h5-7,9,11,22H,4,10H2,1-3H3,(H,20,21).
What are the key properties of 6-chloro-4-[(2-hydroxy-2,3-dimethylpentyl)amino]quinoline-3-carbonitrile?
6-chloro-4-[(2-hydroxy-2,3-dimethylpentyl)amino]quinoline-3-carbonitrile has a molecular weight of 317.82 g/mol, XLogP of 3.97, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-[(2-hydroxy-2,3-dimethylpentyl)amino]quinoline-3-carbonitrile is sourced from PubChem (CID 133352675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).