6-[[(2S)-2-hydroxy-3,3-dimethylbutyl]amino]pyridine-3-carbonitrile

C12H17N3O — CID 95623512

IUPAC6-[[(2S)-2-hydroxy-3,3-dimethylbutyl]amino]pyridine-3-carbonitrile
SMILESCC(C)(C)[C@H](O)CNc1ccc(C#N)cn1
InChIInChI=1S/C12H17N3O/c1-12(2,3)10(16)8-15-11-5-4-9(6-13)7-14-11/h4-5,7,10,16H,8H2,1-3H3,(H,14,15)/t10-/m1/s1
InChIKeyDIDWPOIOMNZORW-SNVBAGLBSA-N
MW219.29 g/mol
LogP1.77
Rot. Bonds3

About 6-[[(2S)-2-hydroxy-3,3-dimethylbutyl]amino]pyridine-3-carbonitrile

6-[[(2S)-2-hydroxy-3,3-dimethylbutyl]amino]pyridine-3-carbonitrile (PubChem CID 95623512) has the molecular formula C12H17N3O and a molecular weight of 219.29 g/mol. Its IUPAC name is 6-[[(2S)-2-hydroxy-3,3-dimethylbutyl]amino]pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[[(2S)-2-hydroxy-3,3-dimethylbutyl]amino]pyridine-3-carbonitrile
PubChem CID95623512
Molecular FormulaC12H17N3O
Molecular Weight219.29 g/mol
Exact Mass219.14
IUPAC Name6-[[(2S)-2-hydroxy-3,3-dimethylbutyl]amino]pyridine-3-carbonitrile
SMILESCC(C)(C)[C@H](O)CNc1ccc(C#N)cn1
InChIInChI=1S/C12H17N3O/c1-12(2,3)10(16)8-15-11-5-4-9(6-13)7-14-11/h4-5,7,10,16H,8H2,1-3H3,(H,14,15)/t10-/m1/s1
InChIKeyDIDWPOIOMNZORW-SNVBAGLBSA-N
XLogP1.77
TPSA68.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.29
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[[(2S)-2-hydroxy-3,3-dimethylbutyl]amino]pyridine-3-carbonitrile?
The IUPAC name of 6-[[(2S)-2-hydroxy-3,3-dimethylbutyl]amino]pyridine-3-carbonitrile (CID 95623512) is 6-[[(2S)-2-hydroxy-3,3-dimethylbutyl]amino]pyridine-3-carbonitrile.
What is the SMILES notation for 6-[[(2S)-2-hydroxy-3,3-dimethylbutyl]amino]pyridine-3-carbonitrile?
The canonical SMILES for 6-[[(2S)-2-hydroxy-3,3-dimethylbutyl]amino]pyridine-3-carbonitrile is CC(C)(C)[C@H](O)CNc1ccc(C#N)cn1.
What is the InChIKey of 6-[[(2S)-2-hydroxy-3,3-dimethylbutyl]amino]pyridine-3-carbonitrile?
The InChIKey is DIDWPOIOMNZORW-SNVBAGLBSA-N. The full InChI is InChI=1S/C12H17N3O/c1-12(2,3)10(16)8-15-11-5-4-9(6-13)7-14-11/h4-5,7,10,16H,8H2,1-3H3,(H,14,15)/t10-/m1/s1.
What are the key properties of 6-[[(2S)-2-hydroxy-3,3-dimethylbutyl]amino]pyridine-3-carbonitrile?
6-[[(2S)-2-hydroxy-3,3-dimethylbutyl]amino]pyridine-3-carbonitrile has a molecular weight of 219.29 g/mol, XLogP of 1.77, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(2S)-2-hydroxy-3,3-dimethylbutyl]amino]pyridine-3-carbonitrile is sourced from PubChem (CID 95623512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).