3-[2-(2-chloroethoxy)ethyl-ethylamino]-2-methylpropanenitrile

C10H19ClN2O — CID 63665024

IUPAC3-[2-(2-chloroethoxy)ethyl-ethylamino]-2-methylpropanenitrile
SMILESCCN(CCOCCCl)CC(C)C#N
InChIInChI=1S/C10H19ClN2O/c1-3-13(9-10(2)8-12)5-7-14-6-4-11/h10H,3-7,9H2,1-2H3
InChIKeyYKDFAUCMMKGVPY-UHFFFAOYSA-N
MW218.73 g/mol
LogP1.72
Rot. Bonds8

About 3-[2-(2-chloroethoxy)ethyl-ethylamino]-2-methylpropanenitrile

3-[2-(2-chloroethoxy)ethyl-ethylamino]-2-methylpropanenitrile (PubChem CID 63665024) has the molecular formula C10H19ClN2O and a molecular weight of 218.73 g/mol. Its IUPAC name is 3-[2-(2-chloroethoxy)ethyl-ethylamino]-2-methylpropanenitrile.

Molecular Properties

Compound Name3-[2-(2-chloroethoxy)ethyl-ethylamino]-2-methylpropanenitrile
PubChem CID63665024
Molecular FormulaC10H19ClN2O
Molecular Weight218.73 g/mol
Exact Mass218.12
IUPAC Name3-[2-(2-chloroethoxy)ethyl-ethylamino]-2-methylpropanenitrile
SMILESCCN(CCOCCCl)CC(C)C#N
InChIInChI=1S/C10H19ClN2O/c1-3-13(9-10(2)8-12)5-7-14-6-4-11/h10H,3-7,9H2,1-2H3
InChIKeyYKDFAUCMMKGVPY-UHFFFAOYSA-N
XLogP1.72
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.73
LogP ≤ 51.72
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-ethylamino]-2-methylpropanenitrile?
The IUPAC name of 3-[2-(2-chloroethoxy)ethyl-ethylamino]-2-methylpropanenitrile (CID 63665024) is 3-[2-(2-chloroethoxy)ethyl-ethylamino]-2-methylpropanenitrile.
What is the SMILES notation for 3-[2-(2-chloroethoxy)ethyl-ethylamino]-2-methylpropanenitrile?
The canonical SMILES for 3-[2-(2-chloroethoxy)ethyl-ethylamino]-2-methylpropanenitrile is CCN(CCOCCCl)CC(C)C#N.
What is the InChIKey of 3-[2-(2-chloroethoxy)ethyl-ethylamino]-2-methylpropanenitrile?
The InChIKey is YKDFAUCMMKGVPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19ClN2O/c1-3-13(9-10(2)8-12)5-7-14-6-4-11/h10H,3-7,9H2,1-2H3.
What are the key properties of 3-[2-(2-chloroethoxy)ethyl-ethylamino]-2-methylpropanenitrile?
3-[2-(2-chloroethoxy)ethyl-ethylamino]-2-methylpropanenitrile has a molecular weight of 218.73 g/mol, XLogP of 1.72, 8 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-ethylamino]-2-methylpropanenitrile is sourced from PubChem (CID 63665024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).