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

C15H17N3O — CID 79250182

IUPAC2-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]quinoline-3-carbonitrile
SMILESCC(C)[C@@H](CO)Nc1nc2ccccc2cc1C#N
InChIInChI=1S/C15H17N3O/c1-10(2)14(9-19)18-15-12(8-16)7-11-5-3-4-6-13(11)17-15/h3-7,10,14,19H,9H2,1-2H3,(H,17,18)/t14-/m1/s1
InChIKeyBKXACPCKRLTLQC-CQSZACIVSA-N
MW255.32 g/mol
LogP2.54
Rot. Bonds4

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

2-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]quinoline-3-carbonitrile (PubChem CID 79250182) has the molecular formula C15H17N3O and a molecular weight of 255.32 g/mol. Its IUPAC name is 2-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]quinoline-3-carbonitrile.

Molecular Properties

Compound Name2-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]quinoline-3-carbonitrile
PubChem CID79250182
Molecular FormulaC15H17N3O
Molecular Weight255.32 g/mol
Exact Mass255.14
IUPAC Name2-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]quinoline-3-carbonitrile
SMILESCC(C)[C@@H](CO)Nc1nc2ccccc2cc1C#N
InChIInChI=1S/C15H17N3O/c1-10(2)14(9-19)18-15-12(8-16)7-11-5-3-4-6-13(11)17-15/h3-7,10,14,19H,9H2,1-2H3,(H,17,18)/t14-/m1/s1
InChIKeyBKXACPCKRLTLQC-CQSZACIVSA-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

Analyze 2-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]quinoline-3-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]quinoline-3-carbonitrile?
The IUPAC name of 2-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]quinoline-3-carbonitrile (CID 79250182) is 2-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]quinoline-3-carbonitrile.
What is the SMILES notation for 2-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]quinoline-3-carbonitrile?
The canonical SMILES for 2-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]quinoline-3-carbonitrile is CC(C)[C@@H](CO)Nc1nc2ccccc2cc1C#N.
What is the InChIKey of 2-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]quinoline-3-carbonitrile?
The InChIKey is BKXACPCKRLTLQC-CQSZACIVSA-N. The full InChI is InChI=1S/C15H17N3O/c1-10(2)14(9-19)18-15-12(8-16)7-11-5-3-4-6-13(11)17-15/h3-7,10,14,19H,9H2,1-2H3,(H,17,18)/t14-/m1/s1.
What are the key properties of 2-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]quinoline-3-carbonitrile?
2-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]quinoline-3-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-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]quinoline-3-carbonitrile is sourced from PubChem (CID 79250182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).