2-[2-chloroethyl(methyl)amino]propanenitrile

C6H11ClN2 — CID 158977715

IUPAC2-[2-chloroethyl(methyl)amino]propanenitrile
SMILESCC(C#N)N(C)CCCl
InChIInChI=1S/C6H11ClN2/c1-6(5-8)9(2)4-3-7/h6H,3-4H2,1-2H3
InChIKeyFXFOAUQXDLTDOI-UHFFFAOYSA-N
MW146.62 g/mol
LogP1.07
Rot. Bonds3

About 2-[2-chloroethyl(methyl)amino]propanenitrile

2-[2-chloroethyl(methyl)amino]propanenitrile (PubChem CID 158977715) has the molecular formula C6H11ClN2 and a molecular weight of 146.62 g/mol. Its IUPAC name is 2-[2-chloroethyl(methyl)amino]propanenitrile.

Molecular Properties

Compound Name2-[2-chloroethyl(methyl)amino]propanenitrile
PubChem CID158977715
Molecular FormulaC6H11ClN2
Molecular Weight146.62 g/mol
Exact Mass146.06
IUPAC Name2-[2-chloroethyl(methyl)amino]propanenitrile
SMILESCC(C#N)N(C)CCCl
InChIInChI=1S/C6H11ClN2/c1-6(5-8)9(2)4-3-7/h6H,3-4H2,1-2H3
InChIKeyFXFOAUQXDLTDOI-UHFFFAOYSA-N
XLogP1.07
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.62
LogP ≤ 51.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-chloroethyl(methyl)amino]propanenitrile?
The IUPAC name of 2-[2-chloroethyl(methyl)amino]propanenitrile (CID 158977715) is 2-[2-chloroethyl(methyl)amino]propanenitrile.
What is the SMILES notation for 2-[2-chloroethyl(methyl)amino]propanenitrile?
The canonical SMILES for 2-[2-chloroethyl(methyl)amino]propanenitrile is CC(C#N)N(C)CCCl.
What is the InChIKey of 2-[2-chloroethyl(methyl)amino]propanenitrile?
The InChIKey is FXFOAUQXDLTDOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11ClN2/c1-6(5-8)9(2)4-3-7/h6H,3-4H2,1-2H3.
What are the key properties of 2-[2-chloroethyl(methyl)amino]propanenitrile?
2-[2-chloroethyl(methyl)amino]propanenitrile has a molecular weight of 146.62 g/mol, XLogP of 1.07, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloroethyl(methyl)amino]propanenitrile is sourced from PubChem (CID 158977715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).