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

C5H12Cl3NO — CID 9334

IUPAC2-chloro-N-(2-chloroethyl)-N-methylethanamine oxide;hydrochloride
SMILESC[N+]([O-])(CCCl)CCCl.Cl
InChIInChI=1S/C5H11Cl2NO.ClH/c1-8(9,4-2-6)5-3-7;/h2-5H2,1H3;1H
InChIKeySYNHCENRCUAUNM-UHFFFAOYSA-N
MW208.52 g/mol
LogP1.83
Rot. Bonds4

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

2-chloro-N-(2-chloroethyl)-N-methylethanamine oxide;hydrochloride (PubChem CID 9334) has the molecular formula C5H12Cl3NO and a molecular weight of 208.52 g/mol. Its IUPAC name is 2-chloro-N-(2-chloroethyl)-N-methylethanamine oxide;hydrochloride.

Molecular Properties

Compound Name2-chloro-N-(2-chloroethyl)-N-methylethanamine oxide;hydrochloride
PubChem CID9334
Molecular FormulaC5H12Cl3NO
Molecular Weight208.52 g/mol
Exact Mass207.00
IUPAC Name2-chloro-N-(2-chloroethyl)-N-methylethanamine oxide;hydrochloride
SMILESC[N+]([O-])(CCCl)CCCl.Cl
InChIInChI=1S/C5H11Cl2NO.ClH/c1-8(9,4-2-6)5-3-7;/h2-5H2,1H3;1H
InChIKeySYNHCENRCUAUNM-UHFFFAOYSA-N
XLogP1.83
TPSA23.06 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.52
LogP ≤ 51.83
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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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(2-chloroethyl)-N-methylethanamine oxide;hydrochloride?
The IUPAC name of 2-chloro-N-(2-chloroethyl)-N-methylethanamine oxide;hydrochloride (CID 9334) is 2-chloro-N-(2-chloroethyl)-N-methylethanamine oxide;hydrochloride.
What is the SMILES notation for 2-chloro-N-(2-chloroethyl)-N-methylethanamine oxide;hydrochloride?
The canonical SMILES for 2-chloro-N-(2-chloroethyl)-N-methylethanamine oxide;hydrochloride is C[N+]([O-])(CCCl)CCCl.Cl.
What is the InChIKey of 2-chloro-N-(2-chloroethyl)-N-methylethanamine oxide;hydrochloride?
The InChIKey is SYNHCENRCUAUNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11Cl2NO.ClH/c1-8(9,4-2-6)5-3-7;/h2-5H2,1H3;1H.
What are the key properties of 2-chloro-N-(2-chloroethyl)-N-methylethanamine oxide;hydrochloride?
2-chloro-N-(2-chloroethyl)-N-methylethanamine oxide;hydrochloride has a molecular weight of 208.52 g/mol, XLogP of 1.83, 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;hydrochloride is sourced from PubChem (CID 9334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).