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

C6H12Cl3N — CID 5561

IUPAC2-chloro-N,N-bis(2-chloroethyl)ethanamine
SMILESClCCN(CCCl)CCCl
InChIInChI=1S/C6H12Cl3N/c7-1-4-10(5-2-8)6-3-9/h1-6H2
InChIKeyFDAYLTPAFBGXAB-UHFFFAOYSA-N
MW204.53 g/mol
LogP2.00
Rot. Bonds6

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

2-chloro-N,N-bis(2-chloroethyl)ethanamine (PubChem CID 5561) has the molecular formula C6H12Cl3N and a molecular weight of 204.53 g/mol. Its IUPAC name is 2-chloro-N,N-bis(2-chloroethyl)ethanamine.

Molecular Properties

Compound Name2-chloro-N,N-bis(2-chloroethyl)ethanamine
PubChem CID5561
Molecular FormulaC6H12Cl3N
Molecular Weight204.53 g/mol
Exact Mass203.00
IUPAC Name2-chloro-N,N-bis(2-chloroethyl)ethanamine
SMILESClCCN(CCCl)CCCl
InChIInChI=1S/C6H12Cl3N/c7-1-4-10(5-2-8)6-3-9/h1-6H2
InChIKeyFDAYLTPAFBGXAB-UHFFFAOYSA-N
XLogP2.00
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.53
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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-chloro-N,N-bis(2-chloroethyl)ethanamine?
The IUPAC name of 2-chloro-N,N-bis(2-chloroethyl)ethanamine (CID 5561) is 2-chloro-N,N-bis(2-chloroethyl)ethanamine.
What is the SMILES notation for 2-chloro-N,N-bis(2-chloroethyl)ethanamine?
The canonical SMILES for 2-chloro-N,N-bis(2-chloroethyl)ethanamine is ClCCN(CCCl)CCCl.
What is the InChIKey of 2-chloro-N,N-bis(2-chloroethyl)ethanamine?
The InChIKey is FDAYLTPAFBGXAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12Cl3N/c7-1-4-10(5-2-8)6-3-9/h1-6H2.
What are the key properties of 2-chloro-N,N-bis(2-chloroethyl)ethanamine?
2-chloro-N,N-bis(2-chloroethyl)ethanamine has a molecular weight of 204.53 g/mol, XLogP of 2.00, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N,N-bis(2-chloroethyl)ethanamine is sourced from PubChem (CID 5561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).