2-[(1-hydroxy-3-methylbutan-2-yl)amino]quinoline-4-carbonitrile

C15H17N3O — CID 79249281

IUPAC2-[(1-hydroxy-3-methylbutan-2-yl)amino]quinoline-4-carbonitrile
SMILESCC(C)C(CO)Nc1cc(C#N)c2ccccc2n1
InChIInChI=1S/C15H17N3O/c1-10(2)14(9-19)18-15-7-11(8-16)12-5-3-4-6-13(12)17-15/h3-7,10,14,19H,9H2,1-2H3,(H,17,18)
InChIKeyPLSDPSYHSWCVNT-UHFFFAOYSA-N
MW255.32 g/mol
LogP2.54
Rot. Bonds4

About 2-[(1-hydroxy-3-methylbutan-2-yl)amino]quinoline-4-carbonitrile

2-[(1-hydroxy-3-methylbutan-2-yl)amino]quinoline-4-carbonitrile (PubChem CID 79249281) has the molecular formula C15H17N3O and a molecular weight of 255.32 g/mol. Its IUPAC name is 2-[(1-hydroxy-3-methylbutan-2-yl)amino]quinoline-4-carbonitrile.

Molecular Properties

Compound Name2-[(1-hydroxy-3-methylbutan-2-yl)amino]quinoline-4-carbonitrile
PubChem CID79249281
Molecular FormulaC15H17N3O
Molecular Weight255.32 g/mol
Exact Mass255.14
IUPAC Name2-[(1-hydroxy-3-methylbutan-2-yl)amino]quinoline-4-carbonitrile
SMILESCC(C)C(CO)Nc1cc(C#N)c2ccccc2n1
InChIInChI=1S/C15H17N3O/c1-10(2)14(9-19)18-15-7-11(8-16)12-5-3-4-6-13(12)17-15/h3-7,10,14,19H,9H2,1-2H3,(H,17,18)
InChIKeyPLSDPSYHSWCVNT-UHFFFAOYSA-N
XLogP2.54
TPSA68.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.32
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(1-hydroxy-3-methylbutan-2-yl)amino]quinoline-4-carbonitrile?
The IUPAC name of 2-[(1-hydroxy-3-methylbutan-2-yl)amino]quinoline-4-carbonitrile (CID 79249281) is 2-[(1-hydroxy-3-methylbutan-2-yl)amino]quinoline-4-carbonitrile.
What is the SMILES notation for 2-[(1-hydroxy-3-methylbutan-2-yl)amino]quinoline-4-carbonitrile?
The canonical SMILES for 2-[(1-hydroxy-3-methylbutan-2-yl)amino]quinoline-4-carbonitrile is CC(C)C(CO)Nc1cc(C#N)c2ccccc2n1.
What is the InChIKey of 2-[(1-hydroxy-3-methylbutan-2-yl)amino]quinoline-4-carbonitrile?
The InChIKey is PLSDPSYHSWCVNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O/c1-10(2)14(9-19)18-15-7-11(8-16)12-5-3-4-6-13(12)17-15/h3-7,10,14,19H,9H2,1-2H3,(H,17,18).
What are the key properties of 2-[(1-hydroxy-3-methylbutan-2-yl)amino]quinoline-4-carbonitrile?
2-[(1-hydroxy-3-methylbutan-2-yl)amino]quinoline-4-carbonitrile has a molecular weight of 255.32 g/mol, XLogP of 2.54, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-hydroxy-3-methylbutan-2-yl)amino]quinoline-4-carbonitrile is sourced from PubChem (CID 79249281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).