2-[1-(3,5-dichloro-2-methoxyphenoxy)ethyl]-1-prop-2-enylpyrrolidine

C16H21Cl2NO2 — CID 70520039

IUPAC2-[1-(3,5-dichloro-2-methoxyphenoxy)ethyl]-1-prop-2-enylpyrrolidine
SMILESC=CCN1CCCC1C(C)Oc1cc(Cl)cc(Cl)c1OC
InChIInChI=1S/C16H21Cl2NO2/c1-4-7-19-8-5-6-14(19)11(2)21-15-10-12(17)9-13(18)16(15)20-3/h4,9-11,14H,1,5-8H2,2-3H3
InChIKeyABHSXUWKDGKMBS-UHFFFAOYSA-N
MW330.26 g/mol
LogP4.42
Rot. Bonds6

About 2-[1-(3,5-dichloro-2-methoxyphenoxy)ethyl]-1-prop-2-enylpyrrolidine

2-[1-(3,5-dichloro-2-methoxyphenoxy)ethyl]-1-prop-2-enylpyrrolidine (PubChem CID 70520039) has the molecular formula C16H21Cl2NO2 and a molecular weight of 330.26 g/mol. Its IUPAC name is 2-[1-(3,5-dichloro-2-methoxyphenoxy)ethyl]-1-prop-2-enylpyrrolidine.

Molecular Properties

Compound Name2-[1-(3,5-dichloro-2-methoxyphenoxy)ethyl]-1-prop-2-enylpyrrolidine
PubChem CID70520039
Molecular FormulaC16H21Cl2NO2
Molecular Weight330.26 g/mol
Exact Mass329.09
IUPAC Name2-[1-(3,5-dichloro-2-methoxyphenoxy)ethyl]-1-prop-2-enylpyrrolidine
SMILESC=CCN1CCCC1C(C)Oc1cc(Cl)cc(Cl)c1OC
InChIInChI=1S/C16H21Cl2NO2/c1-4-7-19-8-5-6-14(19)11(2)21-15-10-12(17)9-13(18)16(15)20-3/h4,9-11,14H,1,5-8H2,2-3H3
InChIKeyABHSXUWKDGKMBS-UHFFFAOYSA-N
XLogP4.42
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.26
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-[(2,4-Dichlorophenoxy)methyl]-3-propan-2-yl-1,3-oxazolidin-2-one
CID 2725803
US9981909, Example 271
CID 46215313
Propylamine, 3-(3,5-dichloro-2-methoxyphenoxy)-N,N-diethyl-
CID 212718
(2R)-1-(2,4-dichlorophenoxy)-3-pyrrolidin-1-ylpropan-2-ol
CID 1080081
Phenetole, o-(p-chlorophenoxy)-beta-pyrrolidinyl-, hydrochloride
CID 213430
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
(1)-2-(2-(3,5-Dichloro-2-methoxyphenoxy)ethyl)-1-ethylpyrrolidinium chloride
CID 24845431
1-(2,4-Dichlorophenoxy)-3-(1-pyrrolidinyl)-2-propanol
CID 259462
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
Cambridge id 6894698
CID 2918178

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3,5-dichloro-2-methoxyphenoxy)ethyl]-1-prop-2-enylpyrrolidine?
The IUPAC name of 2-[1-(3,5-dichloro-2-methoxyphenoxy)ethyl]-1-prop-2-enylpyrrolidine (CID 70520039) is 2-[1-(3,5-dichloro-2-methoxyphenoxy)ethyl]-1-prop-2-enylpyrrolidine.
What is the SMILES notation for 2-[1-(3,5-dichloro-2-methoxyphenoxy)ethyl]-1-prop-2-enylpyrrolidine?
The canonical SMILES for 2-[1-(3,5-dichloro-2-methoxyphenoxy)ethyl]-1-prop-2-enylpyrrolidine is C=CCN1CCCC1C(C)Oc1cc(Cl)cc(Cl)c1OC.
What is the InChIKey of 2-[1-(3,5-dichloro-2-methoxyphenoxy)ethyl]-1-prop-2-enylpyrrolidine?
The InChIKey is ABHSXUWKDGKMBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21Cl2NO2/c1-4-7-19-8-5-6-14(19)11(2)21-15-10-12(17)9-13(18)16(15)20-3/h4,9-11,14H,1,5-8H2,2-3H3.
What are the key properties of 2-[1-(3,5-dichloro-2-methoxyphenoxy)ethyl]-1-prop-2-enylpyrrolidine?
2-[1-(3,5-dichloro-2-methoxyphenoxy)ethyl]-1-prop-2-enylpyrrolidine has a molecular weight of 330.26 g/mol, XLogP of 4.42, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3,5-dichloro-2-methoxyphenoxy)ethyl]-1-prop-2-enylpyrrolidine is sourced from PubChem (CID 70520039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).