3-[2-(2-chloroethoxy)ethyl-methylamino]propanenitrile

C8H15ClN2O — CID 63666074

IUPAC3-[2-(2-chloroethoxy)ethyl-methylamino]propanenitrile
SMILESCN(CCC#N)CCOCCCl
InChIInChI=1S/C8H15ClN2O/c1-11(5-2-4-10)6-8-12-7-3-9/h2-3,5-8H2,1H3
InChIKeyWYGXUIFJWHUNHF-UHFFFAOYSA-N
MW190.67 g/mol
LogP1.09
Rot. Bonds7

About 3-[2-(2-chloroethoxy)ethyl-methylamino]propanenitrile

3-[2-(2-chloroethoxy)ethyl-methylamino]propanenitrile (PubChem CID 63666074) has the molecular formula C8H15ClN2O and a molecular weight of 190.67 g/mol. Its IUPAC name is 3-[2-(2-chloroethoxy)ethyl-methylamino]propanenitrile.

Molecular Properties

Compound Name3-[2-(2-chloroethoxy)ethyl-methylamino]propanenitrile
PubChem CID63666074
Molecular FormulaC8H15ClN2O
Molecular Weight190.67 g/mol
Exact Mass190.09
IUPAC Name3-[2-(2-chloroethoxy)ethyl-methylamino]propanenitrile
SMILESCN(CCC#N)CCOCCCl
InChIInChI=1S/C8H15ClN2O/c1-11(5-2-4-10)6-8-12-7-3-9/h2-3,5-8H2,1H3
InChIKeyWYGXUIFJWHUNHF-UHFFFAOYSA-N
XLogP1.09
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.67
LogP ≤ 51.09
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 3-[2-(2-chloroethoxy)ethyl-methylamino]propanenitrile?
The IUPAC name of 3-[2-(2-chloroethoxy)ethyl-methylamino]propanenitrile (CID 63666074) is 3-[2-(2-chloroethoxy)ethyl-methylamino]propanenitrile.
What is the SMILES notation for 3-[2-(2-chloroethoxy)ethyl-methylamino]propanenitrile?
The canonical SMILES for 3-[2-(2-chloroethoxy)ethyl-methylamino]propanenitrile is CN(CCC#N)CCOCCCl.
What is the InChIKey of 3-[2-(2-chloroethoxy)ethyl-methylamino]propanenitrile?
The InChIKey is WYGXUIFJWHUNHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15ClN2O/c1-11(5-2-4-10)6-8-12-7-3-9/h2-3,5-8H2,1H3.
What are the key properties of 3-[2-(2-chloroethoxy)ethyl-methylamino]propanenitrile?
3-[2-(2-chloroethoxy)ethyl-methylamino]propanenitrile has a molecular weight of 190.67 g/mol, XLogP of 1.09, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-chloroethoxy)ethyl-methylamino]propanenitrile is sourced from PubChem (CID 63666074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).