2-chloro-N-(2-chloroethyl)ethanamine;hydrochloride

C4H10Cl3N — CID 522769

IUPAC2-chloro-N-(2-chloroethyl)ethanamine;hydrochloride
SMILESCl.ClCCNCCCl
InChIInChI=1S/C4H9Cl2N.ClH/c5-1-3-7-4-2-6;/h7H,1-4H2;1H
InChIKeyYMDZDFSUDFLGMX-UHFFFAOYSA-N
MW178.49 g/mol
LogP1.48
Rot. Bonds4

About 2-chloro-N-(2-chloroethyl)ethanamine;hydrochloride

2-chloro-N-(2-chloroethyl)ethanamine;hydrochloride (PubChem CID 522769) has the molecular formula C4H10Cl3N and a molecular weight of 178.49 g/mol. Its IUPAC name is 2-chloro-N-(2-chloroethyl)ethanamine;hydrochloride.

Molecular Properties

Compound Name2-chloro-N-(2-chloroethyl)ethanamine;hydrochloride
PubChem CID522769
Molecular FormulaC4H10Cl3N
Molecular Weight178.49 g/mol
Exact Mass176.99
IUPAC Name2-chloro-N-(2-chloroethyl)ethanamine;hydrochloride
SMILESCl.ClCCNCCCl
InChIInChI=1S/C4H9Cl2N.ClH/c5-1-3-7-4-2-6;/h7H,1-4H2;1H
InChIKeyYMDZDFSUDFLGMX-UHFFFAOYSA-N
XLogP1.48
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.49
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 2-chloro-N-(2-chloroethyl)ethanamine;hydrochloride?
The IUPAC name of 2-chloro-N-(2-chloroethyl)ethanamine;hydrochloride (CID 522769) is 2-chloro-N-(2-chloroethyl)ethanamine;hydrochloride.
What is the SMILES notation for 2-chloro-N-(2-chloroethyl)ethanamine;hydrochloride?
The canonical SMILES for 2-chloro-N-(2-chloroethyl)ethanamine;hydrochloride is Cl.ClCCNCCCl.
What is the InChIKey of 2-chloro-N-(2-chloroethyl)ethanamine;hydrochloride?
The InChIKey is YMDZDFSUDFLGMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H9Cl2N.ClH/c5-1-3-7-4-2-6;/h7H,1-4H2;1H.
What are the key properties of 2-chloro-N-(2-chloroethyl)ethanamine;hydrochloride?
2-chloro-N-(2-chloroethyl)ethanamine;hydrochloride has a molecular weight of 178.49 g/mol, XLogP of 1.48, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(2-chloroethyl)ethanamine;hydrochloride is sourced from PubChem (CID 522769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).