2-chloro-N-(2-chloroethyl)-N-methylethanamine oxide

C5H11Cl2NO — CID 9335

IUPAC2-chloro-N-(2-chloroethyl)-N-methylethanamine oxide
SMILESC[N+]([O-])(CCCl)CCCl
InChIInChI=1S/C5H11Cl2NO/c1-8(9,4-2-6)5-3-7/h2-5H2,1H3
InChIKeyAFLXUQUGROGEFA-UHFFFAOYSA-N
MW172.05 g/mol
LogP1.41
Rot. Bonds4

About 2-chloro-N-(2-chloroethyl)-N-methylethanamine oxide

2-chloro-N-(2-chloroethyl)-N-methylethanamine oxide (PubChem CID 9335) has the molecular formula C5H11Cl2NO and a molecular weight of 172.05 g/mol. Its IUPAC name is 2-chloro-N-(2-chloroethyl)-N-methylethanamine oxide.

Molecular Properties

Compound Name2-chloro-N-(2-chloroethyl)-N-methylethanamine oxide
PubChem CID9335
Molecular FormulaC5H11Cl2NO
Molecular Weight172.05 g/mol
Exact Mass171.02
IUPAC Name2-chloro-N-(2-chloroethyl)-N-methylethanamine oxide
SMILESC[N+]([O-])(CCCl)CCCl
InChIInChI=1S/C5H11Cl2NO/c1-8(9,4-2-6)5-3-7/h2-5H2,1H3
InChIKeyAFLXUQUGROGEFA-UHFFFAOYSA-N
XLogP1.41
TPSA23.06 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.05
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

Mechlorethamine
CID 4033
Nitrogen mustard hydrochloride
CID 5935
Bis(2-chloroethyl)ethylamine
CID 10848
Mechlorethamine Oxide Hydrochloride
CID 9334
1-Chloro-2-(diethylamine)ethane hydrochloride
CID 13363
Triethylamine, 2,2'-dichloro-, hydrochloride
CID 77142
2-Chloro-N-(2-chloroethyl)-N,N-dimethylethan-1-aminium chloride
CID 45790
(2-Chloroethyl)(ethyl)methylamine hydrochloride
CID 25021949
Ethylamine, 2-chloro-N,N-dimethyl-, N-oxide
CID 57331
Dipropylamine, 2,2'-dichloro-N-methyl-, N-oxide, hydrochloride
CID 57394
Ethyl-bis(beta-chloroethyl)amine oxide
CID 115969
Triethylamine, 2,2',2''-trichloro-, N-oxide
CID 115975

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(2-chloroethyl)-N-methylethanamine oxide?
The IUPAC name of 2-chloro-N-(2-chloroethyl)-N-methylethanamine oxide (CID 9335) is 2-chloro-N-(2-chloroethyl)-N-methylethanamine oxide.
What is the SMILES notation for 2-chloro-N-(2-chloroethyl)-N-methylethanamine oxide?
The canonical SMILES for 2-chloro-N-(2-chloroethyl)-N-methylethanamine oxide is C[N+]([O-])(CCCl)CCCl.
What is the InChIKey of 2-chloro-N-(2-chloroethyl)-N-methylethanamine oxide?
The InChIKey is AFLXUQUGROGEFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11Cl2NO/c1-8(9,4-2-6)5-3-7/h2-5H2,1H3.
What are the key properties of 2-chloro-N-(2-chloroethyl)-N-methylethanamine oxide?
2-chloro-N-(2-chloroethyl)-N-methylethanamine oxide has a molecular weight of 172.05 g/mol, XLogP of 1.41, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(2-chloroethyl)-N-methylethanamine oxide is sourced from PubChem (CID 9335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).