6-[[(2R)-3-hydroxy-2-methylpropyl]amino]isoquinoline-1-carbonitrile

C14H15N3O — CID 129387206

IUPAC6-[[(2R)-3-hydroxy-2-methylpropyl]amino]isoquinoline-1-carbonitrile
SMILESC[C@@H](CO)CNc1ccc2c(C#N)nccc2c1
InChIInChI=1S/C14H15N3O/c1-10(9-18)8-17-12-2-3-13-11(6-12)4-5-16-14(13)7-15/h2-6,10,17-18H,8-9H2,1H3/t10-/m1/s1
InChIKeyGFXUJYJYWLBARP-SNVBAGLBSA-N
MW241.29 g/mol
LogP2.15
Rot. Bonds4

About 6-[[(2R)-3-hydroxy-2-methylpropyl]amino]isoquinoline-1-carbonitrile

6-[[(2R)-3-hydroxy-2-methylpropyl]amino]isoquinoline-1-carbonitrile (PubChem CID 129387206) has the molecular formula C14H15N3O and a molecular weight of 241.29 g/mol. Its IUPAC name is 6-[[(2R)-3-hydroxy-2-methylpropyl]amino]isoquinoline-1-carbonitrile.

Molecular Properties

Compound Name6-[[(2R)-3-hydroxy-2-methylpropyl]amino]isoquinoline-1-carbonitrile
PubChem CID129387206
Molecular FormulaC14H15N3O
Molecular Weight241.29 g/mol
Exact Mass241.12
IUPAC Name6-[[(2R)-3-hydroxy-2-methylpropyl]amino]isoquinoline-1-carbonitrile
SMILESC[C@@H](CO)CNc1ccc2c(C#N)nccc2c1
InChIInChI=1S/C14H15N3O/c1-10(9-18)8-17-12-2-3-13-11(6-12)4-5-16-14(13)7-15/h2-6,10,17-18H,8-9H2,1H3/t10-/m1/s1
InChIKeyGFXUJYJYWLBARP-SNVBAGLBSA-N
XLogP2.15
TPSA68.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.29
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

6-[[(2S)-1-hydroxybutan-2-yl]amino]isoquinoline-1-carbonitrile
CID 125482349
5-[(3-hydroxy-2-methylpropyl)amino]pyridine-2-carbonitrile
CID 79839884
3-amino-6-[(3-hydroxy-2-methylpropyl)amino]pyridine-2-carbonitrile
CID 103468594
6-[[(2R)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]amino]isoquinoline-1-carbonitrile;6-[[(2R)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-methylamino]isoquinoline-1-carbonitrile;6-[[(2R)-1-hydroxypropan-2-yl]amino]isoquinoline-1-carbonitrile;6-[[(2R)-1-hydroxypropan-2-yl]-methylamino]isoquinoline-1-carbonitrile;6-[methyl-[(2R)-1-oxopropan-2-yl]amino]isoquinoline-1-carbonitrile
CID 161071792
formaldehyde;6-[methyl(pentan-2-yl)amino]isoquinoline-1-carbonitrile
CID 144639160
3-(3-fluoro-4-methylanilino)-2-methylpropan-1-ol
CID 115871883
3-(3-bromo-4-methylanilino)-2-methylpropan-1-ol
CID 115871987
3-(3-iodo-4-methylanilino)-2-methylpropan-1-ol
CID 130498102
3-(3-hydroxy-2-methylpropyl)sulfanylpyrazine-2-carbonitrile
CID 66009684
carbon dioxide;ethane;methanol;3-methylpiperidine;6-(sulfanylamino)isoquinoline-1-carbonitrile
CID 166456421
4-(2,3-dimethylbutylamino)pyridine-2-carbonitrile
CID 64596884
6-[(3-hydroxy-2-methylpropyl)amino]pyridazine-4-carbonitrile
CID 131076601

Frequently Asked Questions

What is the IUPAC name of 6-[[(2R)-3-hydroxy-2-methylpropyl]amino]isoquinoline-1-carbonitrile?
The IUPAC name of 6-[[(2R)-3-hydroxy-2-methylpropyl]amino]isoquinoline-1-carbonitrile (CID 129387206) is 6-[[(2R)-3-hydroxy-2-methylpropyl]amino]isoquinoline-1-carbonitrile.
What is the SMILES notation for 6-[[(2R)-3-hydroxy-2-methylpropyl]amino]isoquinoline-1-carbonitrile?
The canonical SMILES for 6-[[(2R)-3-hydroxy-2-methylpropyl]amino]isoquinoline-1-carbonitrile is C[C@@H](CO)CNc1ccc2c(C#N)nccc2c1.
What is the InChIKey of 6-[[(2R)-3-hydroxy-2-methylpropyl]amino]isoquinoline-1-carbonitrile?
The InChIKey is GFXUJYJYWLBARP-SNVBAGLBSA-N. The full InChI is InChI=1S/C14H15N3O/c1-10(9-18)8-17-12-2-3-13-11(6-12)4-5-16-14(13)7-15/h2-6,10,17-18H,8-9H2,1H3/t10-/m1/s1.
What are the key properties of 6-[[(2R)-3-hydroxy-2-methylpropyl]amino]isoquinoline-1-carbonitrile?
6-[[(2R)-3-hydroxy-2-methylpropyl]amino]isoquinoline-1-carbonitrile has a molecular weight of 241.29 g/mol, XLogP of 2.15, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(2R)-3-hydroxy-2-methylpropyl]amino]isoquinoline-1-carbonitrile is sourced from PubChem (CID 129387206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).