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

C12H22N2O — CID 65251805

IUPAC4-[4-(hydroxymethyl)piperidin-1-yl]-2,2-dimethylbutanenitrile
SMILESCC(C)(C#N)CCN1CCC(CO)CC1
InChIInChI=1S/C12H22N2O/c1-12(2,10-13)5-8-14-6-3-11(9-15)4-7-14/h11,15H,3-9H2,1-2H3
InChIKeyLFBMBJQTWOQLNR-UHFFFAOYSA-N
MW210.32 g/mol
LogP1.63
Rot. Bonds4

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

4-[4-(hydroxymethyl)piperidin-1-yl]-2,2-dimethylbutanenitrile (PubChem CID 65251805) has the molecular formula C12H22N2O and a molecular weight of 210.32 g/mol. Its IUPAC name is 4-[4-(hydroxymethyl)piperidin-1-yl]-2,2-dimethylbutanenitrile.

Molecular Properties

Compound Name4-[4-(hydroxymethyl)piperidin-1-yl]-2,2-dimethylbutanenitrile
PubChem CID65251805
Molecular FormulaC12H22N2O
Molecular Weight210.32 g/mol
Exact Mass210.17
IUPAC Name4-[4-(hydroxymethyl)piperidin-1-yl]-2,2-dimethylbutanenitrile
SMILESCC(C)(C#N)CCN1CCC(CO)CC1
InChIInChI=1S/C12H22N2O/c1-12(2,10-13)5-8-14-6-3-11(9-15)4-7-14/h11,15H,3-9H2,1-2H3
InChIKeyLFBMBJQTWOQLNR-UHFFFAOYSA-N
XLogP1.63
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 ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[4-(aminomethyl)piperidin-1-yl]-2,2-dimethylbutanenitrile
CID 65250779
2,2-dimethyl-4-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]butanenitrile
CID 65251719
2,2-dimethyl-4-[4-[(2-methylpropylamino)methyl]piperidin-1-yl]butanenitrile
CID 65251983
2,2-dimethyl-4-(4-propan-2-ylpiperidin-1-yl)butanenitrile
CID 103925448
3-[4-(hydroxymethyl)piperidin-1-yl]propanenitrile
CID 43133161
6-[3-(hydroxymethyl)azetidin-1-yl]-2,2-dimethylhexanenitrile
CID 106713819
2,2-dimethyl-4-thiomorpholin-4-ylbutanenitrile
CID 65251203
4-[(3S)-3-hydroxypiperidin-1-yl]-2,2-dimethylbutanenitrile
CID 107225980
5-(4-ethylazepan-1-yl)-2,2-dimethylpentanenitrile
CID 65257368
[1-(3,3-dimethylbutyl)pyrrolidin-3-yl]methanol
CID 62372609
2,2-dimethyl-6-[4-[2-(methylamino)ethyl]piperidin-1-yl]hexanenitrile
CID 106713395
4-[2-(hydroxymethyl)piperidin-1-yl]-2,2-dimethylbutanenitrile
CID 65251751

Frequently Asked Questions

What is the IUPAC name of 4-[4-(hydroxymethyl)piperidin-1-yl]-2,2-dimethylbutanenitrile?
The IUPAC name of 4-[4-(hydroxymethyl)piperidin-1-yl]-2,2-dimethylbutanenitrile (CID 65251805) is 4-[4-(hydroxymethyl)piperidin-1-yl]-2,2-dimethylbutanenitrile.
What is the SMILES notation for 4-[4-(hydroxymethyl)piperidin-1-yl]-2,2-dimethylbutanenitrile?
The canonical SMILES for 4-[4-(hydroxymethyl)piperidin-1-yl]-2,2-dimethylbutanenitrile is CC(C)(C#N)CCN1CCC(CO)CC1.
What is the InChIKey of 4-[4-(hydroxymethyl)piperidin-1-yl]-2,2-dimethylbutanenitrile?
The InChIKey is LFBMBJQTWOQLNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O/c1-12(2,10-13)5-8-14-6-3-11(9-15)4-7-14/h11,15H,3-9H2,1-2H3.
What are the key properties of 4-[4-(hydroxymethyl)piperidin-1-yl]-2,2-dimethylbutanenitrile?
4-[4-(hydroxymethyl)piperidin-1-yl]-2,2-dimethylbutanenitrile has a molecular weight of 210.32 g/mol, XLogP of 1.63, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(hydroxymethyl)piperidin-1-yl]-2,2-dimethylbutanenitrile is sourced from PubChem (CID 65251805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).