3-(1-prop-2-ynylpiperidin-4-yl)propanenitrile

C11H16N2 — CID 131003081

IUPAC3-(1-prop-2-ynylpiperidin-4-yl)propanenitrile
SMILESC#CCN1CCC(CCC#N)CC1
InChIInChI=1S/C11H16N2/c1-2-8-13-9-5-11(6-10-13)4-3-7-12/h1,11H,3-6,8-10H2
InChIKeyRRWXBNIDCIRNJR-UHFFFAOYSA-N
MW176.26 g/mol
LogP1.64
Rot. Bonds3

About 3-(1-prop-2-ynylpiperidin-4-yl)propanenitrile

3-(1-prop-2-ynylpiperidin-4-yl)propanenitrile (PubChem CID 131003081) has the molecular formula C11H16N2 and a molecular weight of 176.26 g/mol. Its IUPAC name is 3-(1-prop-2-ynylpiperidin-4-yl)propanenitrile.

Molecular Properties

Compound Name3-(1-prop-2-ynylpiperidin-4-yl)propanenitrile
PubChem CID131003081
Molecular FormulaC11H16N2
Molecular Weight176.26 g/mol
Exact Mass176.13
IUPAC Name3-(1-prop-2-ynylpiperidin-4-yl)propanenitrile
SMILESC#CCN1CCC(CCC#N)CC1
InChIInChI=1S/C11H16N2/c1-2-8-13-9-5-11(6-10-13)4-3-7-12/h1,11H,3-6,8-10H2
InChIKeyRRWXBNIDCIRNJR-UHFFFAOYSA-N
XLogP1.64
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.26
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-[4-[3-[1-(cyanomethyl)piperidin-4-yl]propyl]piperidin-1-yl]acetonitrile
CID 58583850
4-ethyl-1-prop-2-ynylpiperidine
CID 60965394
3-cyclopropylpropanenitrile
CID 12768628
1,4,7-tris(prop-2-ynyl)-1,4,7-triazonane
CID 90277190
3-propyl-1-prop-2-ynylpyrrolidine
CID 115667587
3-cycloheptylpropanenitrile
CID 13164045
1-prop-2-ynylpyrrolidin-3-amine
CID 60861470
1-prop-2-ynylpiperidin-4-ol;hydrochloride
CID 146626948
tert-butyl (3S)-3-(2-cyanoethyl)pyrrolidine-1-carboxylate
CID 162761248
3-(4-hydroxycyclohexyl)propanenitrile
CID 14022803
3-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]propanenitrile
CID 60970004
4-piperidin-1-yl-1-prop-2-ynylpiperidine
CID 51086786

Frequently Asked Questions

What is the IUPAC name of 3-(1-prop-2-ynylpiperidin-4-yl)propanenitrile?
The IUPAC name of 3-(1-prop-2-ynylpiperidin-4-yl)propanenitrile (CID 131003081) is 3-(1-prop-2-ynylpiperidin-4-yl)propanenitrile.
What is the SMILES notation for 3-(1-prop-2-ynylpiperidin-4-yl)propanenitrile?
The canonical SMILES for 3-(1-prop-2-ynylpiperidin-4-yl)propanenitrile is C#CCN1CCC(CCC#N)CC1.
What is the InChIKey of 3-(1-prop-2-ynylpiperidin-4-yl)propanenitrile?
The InChIKey is RRWXBNIDCIRNJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2/c1-2-8-13-9-5-11(6-10-13)4-3-7-12/h1,11H,3-6,8-10H2.
What are the key properties of 3-(1-prop-2-ynylpiperidin-4-yl)propanenitrile?
3-(1-prop-2-ynylpiperidin-4-yl)propanenitrile has a molecular weight of 176.26 g/mol, XLogP of 1.64, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-prop-2-ynylpiperidin-4-yl)propanenitrile is sourced from PubChem (CID 131003081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).