2-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-6-methylpyridine-3-carbonitrile

C12H17N3O2 — CID 114010626

IUPAC2-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-6-methylpyridine-3-carbonitrile
SMILESCCC(CO)(CO)Nc1nc(C)ccc1C#N
InChIInChI=1S/C12H17N3O2/c1-3-12(7-16,8-17)15-11-10(6-13)5-4-9(2)14-11/h4-5,16-17H,3,7-8H2,1-2H3,(H,14,15)
InChIKeyWVAQMCHTQBPWKG-UHFFFAOYSA-N
MW235.29 g/mol
LogP0.81
Rot. Bonds5

About 2-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-6-methylpyridine-3-carbonitrile

2-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-6-methylpyridine-3-carbonitrile (PubChem CID 114010626) has the molecular formula C12H17N3O2 and a molecular weight of 235.29 g/mol. Its IUPAC name is 2-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-6-methylpyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-6-methylpyridine-3-carbonitrile
PubChem CID114010626
Molecular FormulaC12H17N3O2
Molecular Weight235.29 g/mol
Exact Mass235.13
IUPAC Name2-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-6-methylpyridine-3-carbonitrile
SMILESCCC(CO)(CO)Nc1nc(C)ccc1C#N
InChIInChI=1S/C12H17N3O2/c1-3-12(7-16,8-17)15-11-10(6-13)5-4-9(2)14-11/h4-5,16-17H,3,7-8H2,1-2H3,(H,14,15)
InChIKeyWVAQMCHTQBPWKG-UHFFFAOYSA-N
XLogP0.81
TPSA89.17 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.29
LogP ≤ 50.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-[3-(hydroxymethyl)pentan-3-ylamino]pyridazine-4-carbonitrile
CID 80514362
2-[3-(hydroxymethyl)pentan-3-ylamino]-4,6-dimethylpyridine-3-carbonitrile
CID 62519552
2-[3-(hydroxymethyl)pentan-3-ylamino]pyridine-3-carbonitrile
CID 62519572
2-(4-hydroxybutylamino)-6-methylpyridine-3-carbonitrile
CID 106842221
2-[(3-amino-6-methyl-2-pyridinyl)amino]-2-(hydroxymethyl)propane-1,3-diol
CID 107845390
N-(3-cyano-6-methyl-2-pyridinyl)acetamide
CID 130007246
2-bromo-4-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]benzonitrile
CID 107865829
2-[(3-cyano-6-methyl-2-pyridinyl)amino]-N,N-diethylacetamide
CID 112548336
2-[2-(ethylamino)ethylamino]-6-methylpyridine-3-carbonitrile
CID 62664814
2-N-(3-ethylpentan-3-yl)-6-methylpyridine-2,3-diamine
CID 81131403
2-(1-cyclohexylpropylamino)-6-methylpyridine-3-carbonitrile
CID 62405601
2-[(1-hydroxy-3-methoxypropan-2-yl)amino]-6-methylpyridine-3-carbonitrile
CID 106186270

Frequently Asked Questions

What is the IUPAC name of 2-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-6-methylpyridine-3-carbonitrile?
The IUPAC name of 2-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-6-methylpyridine-3-carbonitrile (CID 114010626) is 2-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-6-methylpyridine-3-carbonitrile.
What is the SMILES notation for 2-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-6-methylpyridine-3-carbonitrile?
The canonical SMILES for 2-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-6-methylpyridine-3-carbonitrile is CCC(CO)(CO)Nc1nc(C)ccc1C#N.
What is the InChIKey of 2-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-6-methylpyridine-3-carbonitrile?
The InChIKey is WVAQMCHTQBPWKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O2/c1-3-12(7-16,8-17)15-11-10(6-13)5-4-9(2)14-11/h4-5,16-17H,3,7-8H2,1-2H3,(H,14,15).
What are the key properties of 2-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-6-methylpyridine-3-carbonitrile?
2-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-6-methylpyridine-3-carbonitrile has a molecular weight of 235.29 g/mol, XLogP of 0.81, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-6-methylpyridine-3-carbonitrile is sourced from PubChem (CID 114010626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).