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

C4H9Cl2N — CID 9533

IUPAC2-chloro-N-(2-chloroethyl)ethanamine
SMILESClCCNCCCl
InChIInChI=1S/C4H9Cl2N/c5-1-3-7-4-2-6/h7H,1-4H2
InChIKeyTXFLGZOGNOOEFZ-UHFFFAOYSA-N
MW142.03 g/mol
LogP1.05
Rot. Bonds4

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

2-chloro-N-(2-chloroethyl)ethanamine (PubChem CID 9533) has the molecular formula C4H9Cl2N and a molecular weight of 142.03 g/mol. Its IUPAC name is 2-chloro-N-(2-chloroethyl)ethanamine.

Molecular Properties

Compound Name2-chloro-N-(2-chloroethyl)ethanamine
PubChem CID9533
Molecular FormulaC4H9Cl2N
Molecular Weight142.03 g/mol
Exact Mass141.01
IUPAC Name2-chloro-N-(2-chloroethyl)ethanamine
SMILESClCCNCCCl
InChIInChI=1S/C4H9Cl2N/c5-1-3-7-4-2-6/h7H,1-4H2
InChIKeyTXFLGZOGNOOEFZ-UHFFFAOYSA-N
XLogP1.05
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.03
LogP ≤ 51.05
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?
The IUPAC name of 2-chloro-N-(2-chloroethyl)ethanamine (CID 9533) is 2-chloro-N-(2-chloroethyl)ethanamine.
What is the SMILES notation for 2-chloro-N-(2-chloroethyl)ethanamine?
The canonical SMILES for 2-chloro-N-(2-chloroethyl)ethanamine is ClCCNCCCl.
What is the InChIKey of 2-chloro-N-(2-chloroethyl)ethanamine?
The InChIKey is TXFLGZOGNOOEFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H9Cl2N/c5-1-3-7-4-2-6/h7H,1-4H2.
What are the key properties of 2-chloro-N-(2-chloroethyl)ethanamine?
2-chloro-N-(2-chloroethyl)ethanamine has a molecular weight of 142.03 g/mol, XLogP of 1.05, 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 is sourced from PubChem (CID 9533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).