2-[2-(3,5-dichloro-2-methoxyphenoxy)ethyl]-1-ethyl-3,4-dihydro-2H-pyrrol-1-ium chloride

C15H20Cl3NO2 — CID 24845431

IUPAC2-[2-(3,5-dichloro-2-methoxyphenoxy)ethyl]-1-ethyl-3,4-dihydro-2H-pyrrol-1-ium chloride
SMILESCC[N+]1=CCCC1CCOc1cc(Cl)cc(Cl)c1OC.[Cl-]
InChIInChI=1S/C15H20Cl2NO2.ClH/c1-3-18-7-4-5-12(18)6-8-20-14-10-11(16)9-13(17)15(14)19-2;/h7,9-10,12H,3-6,8H2,1-2H3;1H/q+1;/p-1
InChIKeyBOQPKXYQMGPZCT-UHFFFAOYSA-M
MW352.69 g/mol
LogP1.04
Rot. Bonds6

About 2-[2-(3,5-dichloro-2-methoxyphenoxy)ethyl]-1-ethyl-3,4-dihydro-2H-pyrrol-1-ium chloride

2-[2-(3,5-dichloro-2-methoxyphenoxy)ethyl]-1-ethyl-3,4-dihydro-2H-pyrrol-1-ium chloride (PubChem CID 24845431) has the molecular formula C15H20Cl3NO2 and a molecular weight of 352.69 g/mol. Its IUPAC name is 2-[2-(3,5-dichloro-2-methoxyphenoxy)ethyl]-1-ethyl-3,4-dihydro-2H-pyrrol-1-ium chloride.

Molecular Properties

Compound Name2-[2-(3,5-dichloro-2-methoxyphenoxy)ethyl]-1-ethyl-3,4-dihydro-2H-pyrrol-1-ium chloride
PubChem CID24845431
Molecular FormulaC15H20Cl3NO2
Molecular Weight352.69 g/mol
Exact Mass351.06
IUPAC Name2-[2-(3,5-dichloro-2-methoxyphenoxy)ethyl]-1-ethyl-3,4-dihydro-2H-pyrrol-1-ium chloride
SMILESCC[N+]1=CCCC1CCOc1cc(Cl)cc(Cl)c1OC.[Cl-]
InChIInChI=1S/C15H20Cl2NO2.ClH/c1-3-18-7-4-5-12(18)6-8-20-14-10-11(16)9-13(17)15(14)19-2;/h7,9-10,12H,3-6,8H2,1-2H3;1H/q+1;/p-1
InChIKeyBOQPKXYQMGPZCT-UHFFFAOYSA-M
XLogP1.04
TPSA21.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.69
LogP ≤ 51.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

Propylamine, 3-(3,5-dichloro-2-methoxyphenoxy)-N,N-diethyl-
CID 212718
5-(2-(3,5-Dichloro-2-methoxyphenoxy)ethyl)-1-ethyl-3,4-dihydro-2H-pyrrol-1-ium chloride
CID 24845428
(+)-2-(2-(3,5-Dichloro-2-methoxyphenoxy)ethyl)-1-ethylpyrrolidinium hydrochloride
CID 24845430
2-[2-(3,5-Dichloro-2-methoxyphenoxy)ethyl]-1-ethylpyrrolidin-1-ium chloride
CID 16205337
2-(2-(3,5-Dichloro-2-methoxyphenoxy)ethyl)-1-ethylpyrrolidine hydrochloride
CID 70454744
(+)-2-(2-(3,5-Dichloro-2-methoxyphenoxy)ethyl)-1-ethylpyrrolidine
CID 13647237
1-Acetyl-2-(2-(3,5-dichloro-2-methoxyphenoxy)ethyl)pyrrolidine
CID 3023659
2-[2-(3,5-Dichloro-2-methoxyphenoxy)ethyl]-1-ethylpyrrolidin-1-ium;hydrochloride
CID 16205336
5-[2-(3,5-dichloro-2-methoxyphenoxy)ethyl]-1-ethyl-3,4-dihydro-2H-pyrrol-1-ium
CID 24845429
2-[2-(3,5-dichloro-2-methoxyphenoxy)ethyl]-1-ethyl-3,4-dihydro-2H-pyrrol-1-ium
CID 24845432
1-(Cyclopropylmethyl)-2-[2-(3,5-dichloro-2-methoxyphenoxy)ethyl]pyrrolidine
CID 12818400
1-(Cyclopropylmethyl)-4-(3,5-dichloro-2-methoxyphenoxy)azepane
CID 12818401

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,5-dichloro-2-methoxyphenoxy)ethyl]-1-ethyl-3,4-dihydro-2H-pyrrol-1-ium chloride?
The IUPAC name of 2-[2-(3,5-dichloro-2-methoxyphenoxy)ethyl]-1-ethyl-3,4-dihydro-2H-pyrrol-1-ium chloride (CID 24845431) is 2-[2-(3,5-dichloro-2-methoxyphenoxy)ethyl]-1-ethyl-3,4-dihydro-2H-pyrrol-1-ium chloride.
What is the SMILES notation for 2-[2-(3,5-dichloro-2-methoxyphenoxy)ethyl]-1-ethyl-3,4-dihydro-2H-pyrrol-1-ium chloride?
The canonical SMILES for 2-[2-(3,5-dichloro-2-methoxyphenoxy)ethyl]-1-ethyl-3,4-dihydro-2H-pyrrol-1-ium chloride is CC[N+]1=CCCC1CCOc1cc(Cl)cc(Cl)c1OC.[Cl-].
What is the InChIKey of 2-[2-(3,5-dichloro-2-methoxyphenoxy)ethyl]-1-ethyl-3,4-dihydro-2H-pyrrol-1-ium chloride?
The InChIKey is BOQPKXYQMGPZCT-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H20Cl2NO2.ClH/c1-3-18-7-4-5-12(18)6-8-20-14-10-11(16)9-13(17)15(14)19-2;/h7,9-10,12H,3-6,8H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 2-[2-(3,5-dichloro-2-methoxyphenoxy)ethyl]-1-ethyl-3,4-dihydro-2H-pyrrol-1-ium chloride?
2-[2-(3,5-dichloro-2-methoxyphenoxy)ethyl]-1-ethyl-3,4-dihydro-2H-pyrrol-1-ium chloride has a molecular weight of 352.69 g/mol, XLogP of 1.04, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,5-dichloro-2-methoxyphenoxy)ethyl]-1-ethyl-3,4-dihydro-2H-pyrrol-1-ium chloride is sourced from PubChem (CID 24845431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).