2-chloroethylazanium chloride

C2H7Cl2N — CID 13368

IUPAC2-chloroethylazanium chloride
SMILES[Cl-].[NH3+]CCCl
InChIInChI=1S/C2H6ClN.ClH/c3-1-2-4;/h1-2,4H2;1H
InChIKeyONRREFWJTRBDRA-UHFFFAOYSA-N
MW115.99 g/mol
LogP-3.53
Rot. Bonds1

About 2-chloroethylazanium chloride

2-chloroethylazanium chloride (PubChem CID 13368) has the molecular formula C2H7Cl2N and a molecular weight of 115.99 g/mol. Its IUPAC name is 2-chloroethylazanium chloride.

Molecular Properties

Compound Name2-chloroethylazanium chloride
PubChem CID13368
Molecular FormulaC2H7Cl2N
Molecular Weight115.99 g/mol
Exact Mass115.00
IUPAC Name2-chloroethylazanium chloride
SMILES[Cl-].[NH3+]CCCl
InChIInChI=1S/C2H6ClN.ClH/c3-1-2-4;/h1-2,4H2;1H
InChIKeyONRREFWJTRBDRA-UHFFFAOYSA-N
XLogP-3.53
TPSA27.64 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms5
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500115.99
LogP ≤ 5-3.53
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-chloroethylazanium chloride?
The IUPAC name of 2-chloroethylazanium chloride (CID 13368) is 2-chloroethylazanium chloride.
What is the SMILES notation for 2-chloroethylazanium chloride?
The canonical SMILES for 2-chloroethylazanium chloride is [Cl-].[NH3+]CCCl.
What is the InChIKey of 2-chloroethylazanium chloride?
The InChIKey is ONRREFWJTRBDRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H6ClN.ClH/c3-1-2-4;/h1-2,4H2;1H.
What are the key properties of 2-chloroethylazanium chloride?
2-chloroethylazanium chloride has a molecular weight of 115.99 g/mol, XLogP of -3.53, 1 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloroethylazanium chloride is sourced from PubChem (CID 13368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).