4-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-(propylamino)butanenitrile

C14H27N3 — CID 104968536

IUPAC4-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-(propylamino)butanenitrile
SMILESCCCNC(C#N)CCN1[C@H](C)CCC[C@@H]1C
InChIInChI=1S/C14H27N3/c1-4-9-16-14(11-15)8-10-17-12(2)6-5-7-13(17)3/h12-14,16H,4-10H2,1-3H3/t12-,13+,14?
InChIKeyDBEQMWOWHDXGEK-PBWFPOADSA-N
MW237.39 g/mol
LogP2.53
Rot. Bonds6

About 4-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-(propylamino)butanenitrile

4-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-(propylamino)butanenitrile (PubChem CID 104968536) has the molecular formula C14H27N3 and a molecular weight of 237.39 g/mol. Its IUPAC name is 4-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-(propylamino)butanenitrile.

Molecular Properties

Compound Name4-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-(propylamino)butanenitrile
PubChem CID104968536
Molecular FormulaC14H27N3
Molecular Weight237.39 g/mol
Exact Mass237.22
IUPAC Name4-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-(propylamino)butanenitrile
SMILESCCCNC(C#N)CCN1[C@H](C)CCC[C@@H]1C
InChIInChI=1S/C14H27N3/c1-4-9-16-14(11-15)8-10-17-12(2)6-5-7-13(17)3/h12-14,16H,4-10H2,1-3H3/t12-,13+,14?
InChIKeyDBEQMWOWHDXGEK-PBWFPOADSA-N
XLogP2.53
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.39
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-(propylamino)butanenitrile?
The IUPAC name of 4-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-(propylamino)butanenitrile (CID 104968536) is 4-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-(propylamino)butanenitrile.
What is the SMILES notation for 4-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-(propylamino)butanenitrile?
The canonical SMILES for 4-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-(propylamino)butanenitrile is CCCNC(C#N)CCN1[C@H](C)CCC[C@@H]1C.
What is the InChIKey of 4-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-(propylamino)butanenitrile?
The InChIKey is DBEQMWOWHDXGEK-PBWFPOADSA-N. The full InChI is InChI=1S/C14H27N3/c1-4-9-16-14(11-15)8-10-17-12(2)6-5-7-13(17)3/h12-14,16H,4-10H2,1-3H3/t12-,13+,14?.
What are the key properties of 4-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-(propylamino)butanenitrile?
4-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-(propylamino)butanenitrile has a molecular weight of 237.39 g/mol, XLogP of 2.53, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-(propylamino)butanenitrile is sourced from PubChem (CID 104968536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).