N,N-bis(2-chloroethyl)-2-methoxyethanamine oxide

C7H15Cl2NO2 — CID 24847317

IUPACN,N-bis(2-chloroethyl)-2-methoxyethanamine oxide
SMILESCOCC[N+]([O-])(CCCl)CCCl
InChIInChI=1S/C7H15Cl2NO2/c1-12-7-6-10(11,4-2-8)5-3-9/h2-7H2,1H3
InChIKeyCSJFZWDHWNSGIU-UHFFFAOYSA-N
MW216.11 g/mol
LogP1.42
Rot. Bonds7

About N,N-bis(2-chloroethyl)-2-methoxyethanamine oxide

N,N-bis(2-chloroethyl)-2-methoxyethanamine oxide (PubChem CID 24847317) has the molecular formula C7H15Cl2NO2 and a molecular weight of 216.11 g/mol. Its IUPAC name is N,N-bis(2-chloroethyl)-2-methoxyethanamine oxide.

Molecular Properties

Compound NameN,N-bis(2-chloroethyl)-2-methoxyethanamine oxide
PubChem CID24847317
Molecular FormulaC7H15Cl2NO2
Molecular Weight216.11 g/mol
Exact Mass215.05
IUPAC NameN,N-bis(2-chloroethyl)-2-methoxyethanamine oxide
SMILESCOCC[N+]([O-])(CCCl)CCCl
InChIInChI=1S/C7H15Cl2NO2/c1-12-7-6-10(11,4-2-8)5-3-9/h2-7H2,1H3
InChIKeyCSJFZWDHWNSGIU-UHFFFAOYSA-N
XLogP1.42
TPSA32.29 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.11
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 N,N-bis(2-chloroethyl)-2-methoxyethanamine oxide?
The IUPAC name of N,N-bis(2-chloroethyl)-2-methoxyethanamine oxide (CID 24847317) is N,N-bis(2-chloroethyl)-2-methoxyethanamine oxide.
What is the SMILES notation for N,N-bis(2-chloroethyl)-2-methoxyethanamine oxide?
The canonical SMILES for N,N-bis(2-chloroethyl)-2-methoxyethanamine oxide is COCC[N+]([O-])(CCCl)CCCl.
What is the InChIKey of N,N-bis(2-chloroethyl)-2-methoxyethanamine oxide?
The InChIKey is CSJFZWDHWNSGIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15Cl2NO2/c1-12-7-6-10(11,4-2-8)5-3-9/h2-7H2,1H3.
What are the key properties of N,N-bis(2-chloroethyl)-2-methoxyethanamine oxide?
N,N-bis(2-chloroethyl)-2-methoxyethanamine oxide has a molecular weight of 216.11 g/mol, XLogP of 1.42, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-bis(2-chloroethyl)-2-methoxyethanamine oxide is sourced from PubChem (CID 24847317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).