3-(5-ethyl-2-methylpiperidin-1-yl)butanenitrile

C12H22N2 — CID 130520686

IUPAC3-(5-ethyl-2-methylpiperidin-1-yl)butanenitrile
SMILESCCC1CCC(C)N(C(C)CC#N)C1
InChIInChI=1S/C12H22N2/c1-4-12-6-5-10(2)14(9-12)11(3)7-8-13/h10-12H,4-7,9H2,1-3H3
InChIKeyUPPNJZFLWHLKAS-UHFFFAOYSA-N
MW194.32 g/mol
LogP2.80
Rot. Bonds3

About 3-(5-ethyl-2-methylpiperidin-1-yl)butanenitrile

3-(5-ethyl-2-methylpiperidin-1-yl)butanenitrile (PubChem CID 130520686) has the molecular formula C12H22N2 and a molecular weight of 194.32 g/mol. Its IUPAC name is 3-(5-ethyl-2-methylpiperidin-1-yl)butanenitrile.

Molecular Properties

Compound Name3-(5-ethyl-2-methylpiperidin-1-yl)butanenitrile
PubChem CID130520686
Molecular FormulaC12H22N2
Molecular Weight194.32 g/mol
Exact Mass194.18
IUPAC Name3-(5-ethyl-2-methylpiperidin-1-yl)butanenitrile
SMILESCCC1CCC(C)N(C(C)CC#N)C1
InChIInChI=1S/C12H22N2/c1-4-12-6-5-10(2)14(9-12)11(3)7-8-13/h10-12H,4-7,9H2,1-3H3
InChIKeyUPPNJZFLWHLKAS-UHFFFAOYSA-N
XLogP2.80
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.32
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(5-ethyl-2-methylpiperidin-1-yl)butanenitrile?
The IUPAC name of 3-(5-ethyl-2-methylpiperidin-1-yl)butanenitrile (CID 130520686) is 3-(5-ethyl-2-methylpiperidin-1-yl)butanenitrile.
What is the SMILES notation for 3-(5-ethyl-2-methylpiperidin-1-yl)butanenitrile?
The canonical SMILES for 3-(5-ethyl-2-methylpiperidin-1-yl)butanenitrile is CCC1CCC(C)N(C(C)CC#N)C1.
What is the InChIKey of 3-(5-ethyl-2-methylpiperidin-1-yl)butanenitrile?
The InChIKey is UPPNJZFLWHLKAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2/c1-4-12-6-5-10(2)14(9-12)11(3)7-8-13/h10-12H,4-7,9H2,1-3H3.
What are the key properties of 3-(5-ethyl-2-methylpiperidin-1-yl)butanenitrile?
3-(5-ethyl-2-methylpiperidin-1-yl)butanenitrile has a molecular weight of 194.32 g/mol, XLogP of 2.80, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-ethyl-2-methylpiperidin-1-yl)butanenitrile is sourced from PubChem (CID 130520686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).