6-chloro-2-[2-(dimethylamino)ethyl]-2-thiophen-2-ylhexanenitrile;hydrochloride

C14H22Cl2N2S — CID 3041808

IUPAC6-chloro-2-[2-(dimethylamino)ethyl]-2-thiophen-2-ylhexanenitrile;hydrochloride
SMILESCN(C)CCC(C#N)(CCCCCl)c1cccs1.Cl
InChIInChI=1S/C14H21ClN2S.ClH/c1-17(2)10-8-14(12-16,7-3-4-9-15)13-6-5-11-18-13;/h5-6,11H,3-4,7-10H2,1-2H3;1H
InChIKeyCPDHDNUPSUHWHG-UHFFFAOYSA-N
MW321.32 g/mol
LogP4.29
Rot. Bonds8

About 6-chloro-2-[2-(dimethylamino)ethyl]-2-thiophen-2-ylhexanenitrile;hydrochloride

6-chloro-2-[2-(dimethylamino)ethyl]-2-thiophen-2-ylhexanenitrile;hydrochloride (PubChem CID 3041808) has the molecular formula C14H22Cl2N2S and a molecular weight of 321.32 g/mol. Its IUPAC name is 6-chloro-2-[2-(dimethylamino)ethyl]-2-thiophen-2-ylhexanenitrile;hydrochloride.

Molecular Properties

Compound Name6-chloro-2-[2-(dimethylamino)ethyl]-2-thiophen-2-ylhexanenitrile;hydrochloride
PubChem CID3041808
Molecular FormulaC14H22Cl2N2S
Molecular Weight321.32 g/mol
Exact Mass320.09
IUPAC Name6-chloro-2-[2-(dimethylamino)ethyl]-2-thiophen-2-ylhexanenitrile;hydrochloride
SMILESCN(C)CCC(C#N)(CCCCCl)c1cccs1.Cl
InChIInChI=1S/C14H21ClN2S.ClH/c1-17(2)10-8-14(12-16,7-3-4-9-15)13-6-5-11-18-13;/h5-6,11H,3-4,7-10H2,1-2H3;1H
InChIKeyCPDHDNUPSUHWHG-UHFFFAOYSA-N
XLogP4.29
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.32
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-[2-(dimethylamino)ethyl]-2-thiophen-2-ylhexanenitrile;hydrochloride?
The IUPAC name of 6-chloro-2-[2-(dimethylamino)ethyl]-2-thiophen-2-ylhexanenitrile;hydrochloride (CID 3041808) is 6-chloro-2-[2-(dimethylamino)ethyl]-2-thiophen-2-ylhexanenitrile;hydrochloride.
What is the SMILES notation for 6-chloro-2-[2-(dimethylamino)ethyl]-2-thiophen-2-ylhexanenitrile;hydrochloride?
The canonical SMILES for 6-chloro-2-[2-(dimethylamino)ethyl]-2-thiophen-2-ylhexanenitrile;hydrochloride is CN(C)CCC(C#N)(CCCCCl)c1cccs1.Cl.
What is the InChIKey of 6-chloro-2-[2-(dimethylamino)ethyl]-2-thiophen-2-ylhexanenitrile;hydrochloride?
The InChIKey is CPDHDNUPSUHWHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClN2S.ClH/c1-17(2)10-8-14(12-16,7-3-4-9-15)13-6-5-11-18-13;/h5-6,11H,3-4,7-10H2,1-2H3;1H.
What are the key properties of 6-chloro-2-[2-(dimethylamino)ethyl]-2-thiophen-2-ylhexanenitrile;hydrochloride?
6-chloro-2-[2-(dimethylamino)ethyl]-2-thiophen-2-ylhexanenitrile;hydrochloride has a molecular weight of 321.32 g/mol, XLogP of 4.29, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-[2-(dimethylamino)ethyl]-2-thiophen-2-ylhexanenitrile;hydrochloride is sourced from PubChem (CID 3041808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).