3-[4-chlorobut-2-enyl(2-methoxyethyl)amino]propanenitrile

C10H17ClN2O — CID 77051142

IUPAC3-[4-chlorobut-2-enyl(2-methoxyethyl)amino]propanenitrile
SMILESCOCCN(CC=CCCl)CCC#N
InChIInChI=1S/C10H17ClN2O/c1-14-10-9-13(8-4-6-12)7-3-2-5-11/h2-3H,4-5,7-10H2,1H3
InChIKeyITQUAJFUAMTQOK-UHFFFAOYSA-N
MW216.71 g/mol
LogP1.64
Rot. Bonds8

About 3-[4-chlorobut-2-enyl(2-methoxyethyl)amino]propanenitrile

3-[4-chlorobut-2-enyl(2-methoxyethyl)amino]propanenitrile (PubChem CID 77051142) has the molecular formula C10H17ClN2O and a molecular weight of 216.71 g/mol. Its IUPAC name is 3-[4-chlorobut-2-enyl(2-methoxyethyl)amino]propanenitrile.

Molecular Properties

Compound Name3-[4-chlorobut-2-enyl(2-methoxyethyl)amino]propanenitrile
PubChem CID77051142
Molecular FormulaC10H17ClN2O
Molecular Weight216.71 g/mol
Exact Mass216.10
IUPAC Name3-[4-chlorobut-2-enyl(2-methoxyethyl)amino]propanenitrile
SMILESCOCCN(CC=CCCl)CCC#N
InChIInChI=1S/C10H17ClN2O/c1-14-10-9-13(8-4-6-12)7-3-2-5-11/h2-3H,4-5,7-10H2,1H3
InChIKeyITQUAJFUAMTQOK-UHFFFAOYSA-N
XLogP1.64
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.71
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-chlorobut-2-enyl(2-methoxyethyl)amino]propanenitrile?
The IUPAC name of 3-[4-chlorobut-2-enyl(2-methoxyethyl)amino]propanenitrile (CID 77051142) is 3-[4-chlorobut-2-enyl(2-methoxyethyl)amino]propanenitrile.
What is the SMILES notation for 3-[4-chlorobut-2-enyl(2-methoxyethyl)amino]propanenitrile?
The canonical SMILES for 3-[4-chlorobut-2-enyl(2-methoxyethyl)amino]propanenitrile is COCCN(CC=CCCl)CCC#N.
What is the InChIKey of 3-[4-chlorobut-2-enyl(2-methoxyethyl)amino]propanenitrile?
The InChIKey is ITQUAJFUAMTQOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17ClN2O/c1-14-10-9-13(8-4-6-12)7-3-2-5-11/h2-3H,4-5,7-10H2,1H3.
What are the key properties of 3-[4-chlorobut-2-enyl(2-methoxyethyl)amino]propanenitrile?
3-[4-chlorobut-2-enyl(2-methoxyethyl)amino]propanenitrile has a molecular weight of 216.71 g/mol, XLogP of 1.64, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-chlorobut-2-enyl(2-methoxyethyl)amino]propanenitrile is sourced from PubChem (CID 77051142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).