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

C9H17ClN2O — CID 63666896

IUPAC3-[2-(2-chloroethoxy)ethyl-methylamino]butanenitrile
SMILESCC(CC#N)N(C)CCOCCCl
InChIInChI=1S/C9H17ClN2O/c1-9(3-5-11)12(2)6-8-13-7-4-10/h9H,3-4,6-8H2,1-2H3
InChIKeyZPCVIOIZRNFUSC-UHFFFAOYSA-N
MW204.70 g/mol
LogP1.48
Rot. Bonds7

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

3-[2-(2-chloroethoxy)ethyl-methylamino]butanenitrile (PubChem CID 63666896) has the molecular formula C9H17ClN2O and a molecular weight of 204.70 g/mol. Its IUPAC name is 3-[2-(2-chloroethoxy)ethyl-methylamino]butanenitrile.

Molecular Properties

Compound Name3-[2-(2-chloroethoxy)ethyl-methylamino]butanenitrile
PubChem CID63666896
Molecular FormulaC9H17ClN2O
Molecular Weight204.70 g/mol
Exact Mass204.10
IUPAC Name3-[2-(2-chloroethoxy)ethyl-methylamino]butanenitrile
SMILESCC(CC#N)N(C)CCOCCCl
InChIInChI=1S/C9H17ClN2O/c1-9(3-5-11)12(2)6-8-13-7-4-10/h9H,3-4,6-8H2,1-2H3
InChIKeyZPCVIOIZRNFUSC-UHFFFAOYSA-N
XLogP1.48
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.70
LogP ≤ 51.48
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]butanenitrile?
The IUPAC name of 3-[2-(2-chloroethoxy)ethyl-methylamino]butanenitrile (CID 63666896) is 3-[2-(2-chloroethoxy)ethyl-methylamino]butanenitrile.
What is the SMILES notation for 3-[2-(2-chloroethoxy)ethyl-methylamino]butanenitrile?
The canonical SMILES for 3-[2-(2-chloroethoxy)ethyl-methylamino]butanenitrile is CC(CC#N)N(C)CCOCCCl.
What is the InChIKey of 3-[2-(2-chloroethoxy)ethyl-methylamino]butanenitrile?
The InChIKey is ZPCVIOIZRNFUSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17ClN2O/c1-9(3-5-11)12(2)6-8-13-7-4-10/h9H,3-4,6-8H2,1-2H3.
What are the key properties of 3-[2-(2-chloroethoxy)ethyl-methylamino]butanenitrile?
3-[2-(2-chloroethoxy)ethyl-methylamino]butanenitrile has a molecular weight of 204.70 g/mol, XLogP of 1.48, 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]butanenitrile is sourced from PubChem (CID 63666896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).