N-(dichloromethyl)-N-ethylethanamine oxide;hydrochloride

C5H12Cl3NO — CID 141198484

IUPACN-(dichloromethyl)-N-ethylethanamine oxide;hydrochloride
SMILESCC[N+]([O-])(CC)C(Cl)Cl.Cl
InChIInChI=1S/C5H11Cl2NO.ClH/c1-3-8(9,4-2)5(6)7;/h5H,3-4H2,1-2H3;1H
InChIKeyQQFLQCILPFVHLQ-UHFFFAOYSA-N
MW208.52 g/mol
LogP2.52
Rot. Bonds3

About N-(dichloromethyl)-N-ethylethanamine oxide;hydrochloride

N-(dichloromethyl)-N-ethylethanamine oxide;hydrochloride (PubChem CID 141198484) has the molecular formula C5H12Cl3NO and a molecular weight of 208.52 g/mol. Its IUPAC name is N-(dichloromethyl)-N-ethylethanamine oxide;hydrochloride.

Molecular Properties

Compound NameN-(dichloromethyl)-N-ethylethanamine oxide;hydrochloride
PubChem CID141198484
Molecular FormulaC5H12Cl3NO
Molecular Weight208.52 g/mol
Exact Mass207.00
IUPAC NameN-(dichloromethyl)-N-ethylethanamine oxide;hydrochloride
SMILESCC[N+]([O-])(CC)C(Cl)Cl.Cl
InChIInChI=1S/C5H11Cl2NO.ClH/c1-3-8(9,4-2)5(6)7;/h5H,3-4H2,1-2H3;1H
InChIKeyQQFLQCILPFVHLQ-UHFFFAOYSA-N
XLogP2.52
TPSA23.06 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.52
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', '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-(dichloromethyl)-N-ethylethanamine oxide;hydrochloride?
The IUPAC name of N-(dichloromethyl)-N-ethylethanamine oxide;hydrochloride (CID 141198484) is N-(dichloromethyl)-N-ethylethanamine oxide;hydrochloride.
What is the SMILES notation for N-(dichloromethyl)-N-ethylethanamine oxide;hydrochloride?
The canonical SMILES for N-(dichloromethyl)-N-ethylethanamine oxide;hydrochloride is CC[N+]([O-])(CC)C(Cl)Cl.Cl.
What is the InChIKey of N-(dichloromethyl)-N-ethylethanamine oxide;hydrochloride?
The InChIKey is QQFLQCILPFVHLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11Cl2NO.ClH/c1-3-8(9,4-2)5(6)7;/h5H,3-4H2,1-2H3;1H.
What are the key properties of N-(dichloromethyl)-N-ethylethanamine oxide;hydrochloride?
N-(dichloromethyl)-N-ethylethanamine oxide;hydrochloride has a molecular weight of 208.52 g/mol, XLogP of 2.52, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(dichloromethyl)-N-ethylethanamine oxide;hydrochloride is sourced from PubChem (CID 141198484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).