4-[2-(hydroxymethyl)piperidin-1-yl]-2,2-dimethylbutanenitrile

C12H22N2O — CID 65251751

IUPAC4-[2-(hydroxymethyl)piperidin-1-yl]-2,2-dimethylbutanenitrile
SMILESCC(C)(C#N)CCN1CCCCC1CO
InChIInChI=1S/C12H22N2O/c1-12(2,10-13)6-8-14-7-4-3-5-11(14)9-15/h11,15H,3-9H2,1-2H3
InChIKeyCMXAKEVCEMDVIB-UHFFFAOYSA-N
MW210.32 g/mol
LogP1.77
Rot. Bonds4

About 4-[2-(hydroxymethyl)piperidin-1-yl]-2,2-dimethylbutanenitrile

4-[2-(hydroxymethyl)piperidin-1-yl]-2,2-dimethylbutanenitrile (PubChem CID 65251751) has the molecular formula C12H22N2O and a molecular weight of 210.32 g/mol. Its IUPAC name is 4-[2-(hydroxymethyl)piperidin-1-yl]-2,2-dimethylbutanenitrile.

Molecular Properties

Compound Name4-[2-(hydroxymethyl)piperidin-1-yl]-2,2-dimethylbutanenitrile
PubChem CID65251751
Molecular FormulaC12H22N2O
Molecular Weight210.32 g/mol
Exact Mass210.17
IUPAC Name4-[2-(hydroxymethyl)piperidin-1-yl]-2,2-dimethylbutanenitrile
SMILESCC(C)(C#N)CCN1CCCCC1CO
InChIInChI=1S/C12H22N2O/c1-12(2,10-13)6-8-14-7-4-3-5-11(14)9-15/h11,15H,3-9H2,1-2H3
InChIKeyCMXAKEVCEMDVIB-UHFFFAOYSA-N
XLogP1.77
TPSA47.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.32
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-(2-ethylpiperidin-1-yl)-2,2-dimethylpentanenitrile
CID 65257728
2,2-dimethyl-6-(2-propylpiperidin-1-yl)hexanenitrile
CID 106710103
N'-hydroxy-4-[2-(hydroxymethyl)piperidin-1-yl]-2,2-dimethylbutanimidamide
CID 77062920
4-[2-(2-hydroxycyclopentyl)piperidin-1-yl]-2,2-dimethylbutanenitrile
CID 114340274
[1-[2-(tert-butylamino)ethyl]piperidin-2-yl]methanol
CID 61407164
[(2R)-1-(3-methoxy-3-methylbutyl)pyrrolidin-2-yl]methanol
CID 102977101
6-[2-[(cyclopropylamino)methyl]piperidin-1-yl]-2,2-dimethylhexanenitrile
CID 106714588
2,2-dimethyl-6-[2-[(propan-2-ylamino)methyl]piperidin-1-yl]hexanenitrile
CID 106714587
[1-(2-cyclohexylethyl)azepan-2-yl]methanol
CID 114192428
3-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]propanenitrile
CID 45088390
4-[4-(hydroxymethyl)piperidin-1-yl]-2,2-dimethylbutanenitrile
CID 65251805
[(2S)-1-pent-3-ynylpiperidin-2-yl]methanol
CID 130709560

Frequently Asked Questions

What is the IUPAC name of 4-[2-(hydroxymethyl)piperidin-1-yl]-2,2-dimethylbutanenitrile?
The IUPAC name of 4-[2-(hydroxymethyl)piperidin-1-yl]-2,2-dimethylbutanenitrile (CID 65251751) is 4-[2-(hydroxymethyl)piperidin-1-yl]-2,2-dimethylbutanenitrile.
What is the SMILES notation for 4-[2-(hydroxymethyl)piperidin-1-yl]-2,2-dimethylbutanenitrile?
The canonical SMILES for 4-[2-(hydroxymethyl)piperidin-1-yl]-2,2-dimethylbutanenitrile is CC(C)(C#N)CCN1CCCCC1CO.
What is the InChIKey of 4-[2-(hydroxymethyl)piperidin-1-yl]-2,2-dimethylbutanenitrile?
The InChIKey is CMXAKEVCEMDVIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O/c1-12(2,10-13)6-8-14-7-4-3-5-11(14)9-15/h11,15H,3-9H2,1-2H3.
What are the key properties of 4-[2-(hydroxymethyl)piperidin-1-yl]-2,2-dimethylbutanenitrile?
4-[2-(hydroxymethyl)piperidin-1-yl]-2,2-dimethylbutanenitrile has a molecular weight of 210.32 g/mol, XLogP of 1.77, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(hydroxymethyl)piperidin-1-yl]-2,2-dimethylbutanenitrile is sourced from PubChem (CID 65251751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).