4-[(3-hydroxy-4-methoxybutyl)amino]-6,8-dimethylquinoline-3-carbonitrile

C17H21N3O2 — CID 133393174

IUPAC4-[(3-hydroxy-4-methoxybutyl)amino]-6,8-dimethylquinoline-3-carbonitrile
SMILESCOCC(O)CCNc1c(C#N)cnc2c(C)cc(C)cc12
InChIInChI=1S/C17H21N3O2/c1-11-6-12(2)16-15(7-11)17(13(8-18)9-20-16)19-5-4-14(21)10-22-3/h6-7,9,14,21H,4-5,10H2,1-3H3,(H,19,20)
InChIKeyWWGXKZFPQWTXJS-UHFFFAOYSA-N
MW299.37 g/mol
LogP2.53
Rot. Bonds6

About 4-[(3-hydroxy-4-methoxybutyl)amino]-6,8-dimethylquinoline-3-carbonitrile

4-[(3-hydroxy-4-methoxybutyl)amino]-6,8-dimethylquinoline-3-carbonitrile (PubChem CID 133393174) has the molecular formula C17H21N3O2 and a molecular weight of 299.37 g/mol. Its IUPAC name is 4-[(3-hydroxy-4-methoxybutyl)amino]-6,8-dimethylquinoline-3-carbonitrile.

Molecular Properties

Compound Name4-[(3-hydroxy-4-methoxybutyl)amino]-6,8-dimethylquinoline-3-carbonitrile
PubChem CID133393174
Molecular FormulaC17H21N3O2
Molecular Weight299.37 g/mol
Exact Mass299.16
IUPAC Name4-[(3-hydroxy-4-methoxybutyl)amino]-6,8-dimethylquinoline-3-carbonitrile
SMILESCOCC(O)CCNc1c(C#N)cnc2c(C)cc(C)cc12
InChIInChI=1S/C17H21N3O2/c1-11-6-12(2)16-15(7-11)17(13(8-18)9-20-16)19-5-4-14(21)10-22-3/h6-7,9,14,21H,4-5,10H2,1-3H3,(H,19,20)
InChIKeyWWGXKZFPQWTXJS-UHFFFAOYSA-N
XLogP2.53
TPSA78.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

6,8-dimethyl-4-(2-methylsulfonylethylamino)quinoline-3-carbonitrile
CID 71870914
6,8-dimethyl-4-(4-methylsulfanylbutylamino)quinoline-3-carbonitrile
CID 166216006
4-[[2-(furan-2-yl)-2-hydroxyethyl]amino]-6,8-dimethylquinoline-3-carbonitrile
CID 133310755
6-fluoro-4-(2-hydroxyethylamino)-8-methylquinoline-3-carbonitrile
CID 133381697
N-[2-[(3-cyano-6,8-dimethylquinolin-4-yl)amino]ethyl]benzenesulfonamide
CID 133316515
2-chloro-N-[2-[(3-cyano-6,8-dimethylquinolin-4-yl)amino]ethyl]benzamide
CID 133316217
4-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-6,8-dimethylquinoline-3-carbonitrile
CID 133351303
N-[1-[(3-cyano-6,8-dimethylquinolin-4-yl)amino]-2-methylpropan-2-yl]methanesulfonamide
CID 133321550
6,8-dimethyl-4-[(4-nitrophenyl)methylamino]quinoline-3-carbonitrile
CID 133319647
6-methoxy-8-methyl-4-(methylamino)quinoline-3-carbonitrile
CID 62872646
3-[[(3-cyano-6,8-dimethylquinolin-4-yl)amino]methyl]benzamide
CID 133310236
6-fluoro-4-[(2-hydroxy-2-phenylethyl)amino]-8-methylquinoline-3-carbonitrile
CID 166214969

Frequently Asked Questions

What is the IUPAC name of 4-[(3-hydroxy-4-methoxybutyl)amino]-6,8-dimethylquinoline-3-carbonitrile?
The IUPAC name of 4-[(3-hydroxy-4-methoxybutyl)amino]-6,8-dimethylquinoline-3-carbonitrile (CID 133393174) is 4-[(3-hydroxy-4-methoxybutyl)amino]-6,8-dimethylquinoline-3-carbonitrile.
What is the SMILES notation for 4-[(3-hydroxy-4-methoxybutyl)amino]-6,8-dimethylquinoline-3-carbonitrile?
The canonical SMILES for 4-[(3-hydroxy-4-methoxybutyl)amino]-6,8-dimethylquinoline-3-carbonitrile is COCC(O)CCNc1c(C#N)cnc2c(C)cc(C)cc12.
What is the InChIKey of 4-[(3-hydroxy-4-methoxybutyl)amino]-6,8-dimethylquinoline-3-carbonitrile?
The InChIKey is WWGXKZFPQWTXJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O2/c1-11-6-12(2)16-15(7-11)17(13(8-18)9-20-16)19-5-4-14(21)10-22-3/h6-7,9,14,21H,4-5,10H2,1-3H3,(H,19,20).
What are the key properties of 4-[(3-hydroxy-4-methoxybutyl)amino]-6,8-dimethylquinoline-3-carbonitrile?
4-[(3-hydroxy-4-methoxybutyl)amino]-6,8-dimethylquinoline-3-carbonitrile has a molecular weight of 299.37 g/mol, XLogP of 2.53, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-hydroxy-4-methoxybutyl)amino]-6,8-dimethylquinoline-3-carbonitrile is sourced from PubChem (CID 133393174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).