2-chloroethyl(dimethyl)azanium

C4H11ClN+ — CID 3451792

IUPAC2-chloroethyl(dimethyl)azanium
SMILESC[NH+](C)CCCl
InChIInChI=1S/C4H10ClN/c1-6(2)4-3-5/h3-4H2,1-2H3/p+1
InChIKeyWQMAANNAZKNUDL-UHFFFAOYSA-O
MW108.59 g/mol
LogP-0.63
Rot. Bonds2

About 2-chloroethyl(dimethyl)azanium

2-chloroethyl(dimethyl)azanium (PubChem CID 3451792) has the molecular formula C4H11ClN+ and a molecular weight of 108.59 g/mol. Its IUPAC name is 2-chloroethyl(dimethyl)azanium.

Molecular Properties

Compound Name2-chloroethyl(dimethyl)azanium
PubChem CID3451792
Molecular FormulaC4H11ClN+
Molecular Weight108.59 g/mol
Exact Mass108.06
IUPAC Name2-chloroethyl(dimethyl)azanium
SMILESC[NH+](C)CCCl
InChIInChI=1S/C4H10ClN/c1-6(2)4-3-5/h3-4H2,1-2H3/p+1
InChIKeyWQMAANNAZKNUDL-UHFFFAOYSA-O
XLogP-0.63
TPSA4.44 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500108.59
LogP ≤ 5-0.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

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-chloroethyl(dimethyl)azanium?
The IUPAC name of 2-chloroethyl(dimethyl)azanium (CID 3451792) is 2-chloroethyl(dimethyl)azanium.
What is the SMILES notation for 2-chloroethyl(dimethyl)azanium?
The canonical SMILES for 2-chloroethyl(dimethyl)azanium is C[NH+](C)CCCl.
What is the InChIKey of 2-chloroethyl(dimethyl)azanium?
The InChIKey is WQMAANNAZKNUDL-UHFFFAOYSA-O. The full InChI is InChI=1S/C4H10ClN/c1-6(2)4-3-5/h3-4H2,1-2H3/p+1.
What are the key properties of 2-chloroethyl(dimethyl)azanium?
2-chloroethyl(dimethyl)azanium has a molecular weight of 108.59 g/mol, XLogP of -0.63, 2 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloroethyl(dimethyl)azanium is sourced from PubChem (CID 3451792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).