5-chloro-2-[2-(dipropylamino)ethyl]-2-thiophen-2-ylpentanenitrile

C17H27ClN2S — CID 3041810

IUPAC5-chloro-2-[2-(dipropylamino)ethyl]-2-thiophen-2-ylpentanenitrile
SMILESCCCN(CCC)CCC(C#N)(CCCCl)c1cccs1
InChIInChI=1S/C17H27ClN2S/c1-3-11-20(12-4-2)13-9-17(15-19,8-6-10-18)16-7-5-14-21-16/h5,7,14H,3-4,6,8-13H2,1-2H3
InChIKeyFGFTYUROTPREGD-UHFFFAOYSA-N
MW326.94 g/mol
LogP5.04
Rot. Bonds11

About 5-chloro-2-[2-(dipropylamino)ethyl]-2-thiophen-2-ylpentanenitrile

5-chloro-2-[2-(dipropylamino)ethyl]-2-thiophen-2-ylpentanenitrile (PubChem CID 3041810) has the molecular formula C17H27ClN2S and a molecular weight of 326.94 g/mol. Its IUPAC name is 5-chloro-2-[2-(dipropylamino)ethyl]-2-thiophen-2-ylpentanenitrile.

Molecular Properties

Compound Name5-chloro-2-[2-(dipropylamino)ethyl]-2-thiophen-2-ylpentanenitrile
PubChem CID3041810
Molecular FormulaC17H27ClN2S
Molecular Weight326.94 g/mol
Exact Mass326.16
IUPAC Name5-chloro-2-[2-(dipropylamino)ethyl]-2-thiophen-2-ylpentanenitrile
SMILESCCCN(CCC)CCC(C#N)(CCCCl)c1cccs1
InChIInChI=1S/C17H27ClN2S/c1-3-11-20(12-4-2)13-9-17(15-19,8-6-10-18)16-7-5-14-21-16/h5,7,14H,3-4,6,8-13H2,1-2H3
InChIKeyFGFTYUROTPREGD-UHFFFAOYSA-N
XLogP5.04
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.94
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[2-(dipropylamino)ethyl]-2-thiophen-2-ylpentanenitrile?
The IUPAC name of 5-chloro-2-[2-(dipropylamino)ethyl]-2-thiophen-2-ylpentanenitrile (CID 3041810) is 5-chloro-2-[2-(dipropylamino)ethyl]-2-thiophen-2-ylpentanenitrile.
What is the SMILES notation for 5-chloro-2-[2-(dipropylamino)ethyl]-2-thiophen-2-ylpentanenitrile?
The canonical SMILES for 5-chloro-2-[2-(dipropylamino)ethyl]-2-thiophen-2-ylpentanenitrile is CCCN(CCC)CCC(C#N)(CCCCl)c1cccs1.
What is the InChIKey of 5-chloro-2-[2-(dipropylamino)ethyl]-2-thiophen-2-ylpentanenitrile?
The InChIKey is FGFTYUROTPREGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27ClN2S/c1-3-11-20(12-4-2)13-9-17(15-19,8-6-10-18)16-7-5-14-21-16/h5,7,14H,3-4,6,8-13H2,1-2H3.
What are the key properties of 5-chloro-2-[2-(dipropylamino)ethyl]-2-thiophen-2-ylpentanenitrile?
5-chloro-2-[2-(dipropylamino)ethyl]-2-thiophen-2-ylpentanenitrile has a molecular weight of 326.94 g/mol, XLogP of 5.04, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[2-(dipropylamino)ethyl]-2-thiophen-2-ylpentanenitrile is sourced from PubChem (CID 3041810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).