1-[2-(2-bromo-6-chloro-4-methylphenoxy)ethyl]pyrrolidine

C13H17BrClNO — CID 803753

IUPAC1-[2-(2-bromo-6-chloro-4-methylphenoxy)ethyl]pyrrolidine
SMILESCc1cc(Cl)c(OCCN2CCCC2)c(Br)c1
InChIInChI=1S/C13H17BrClNO/c1-10-8-11(14)13(12(15)9-10)17-7-6-16-4-2-3-5-16/h8-9H,2-7H2,1H3
InChIKeyUSUPZRWEAJPCLB-UHFFFAOYSA-N
MW318.64 g/mol
LogP3.89
Rot. Bonds4

About 1-[2-(2-bromo-6-chloro-4-methylphenoxy)ethyl]pyrrolidine

1-[2-(2-bromo-6-chloro-4-methylphenoxy)ethyl]pyrrolidine (PubChem CID 803753) has the molecular formula C13H17BrClNO and a molecular weight of 318.64 g/mol. Its IUPAC name is 1-[2-(2-bromo-6-chloro-4-methylphenoxy)ethyl]pyrrolidine.

Molecular Properties

Compound Name1-[2-(2-bromo-6-chloro-4-methylphenoxy)ethyl]pyrrolidine
PubChem CID803753
Molecular FormulaC13H17BrClNO
Molecular Weight318.64 g/mol
Exact Mass317.02
IUPAC Name1-[2-(2-bromo-6-chloro-4-methylphenoxy)ethyl]pyrrolidine
SMILESCc1cc(Cl)c(OCCN2CCCC2)c(Br)c1
InChIInChI=1S/C13H17BrClNO/c1-10-8-11(14)13(12(15)9-10)17-7-6-16-4-2-3-5-16/h8-9H,2-7H2,1H3
InChIKeyUSUPZRWEAJPCLB-UHFFFAOYSA-N
XLogP3.89
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.64
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-bromo-6-chloro-4-methylphenoxy)ethyl]pyrrolidine?
The IUPAC name of 1-[2-(2-bromo-6-chloro-4-methylphenoxy)ethyl]pyrrolidine (CID 803753) is 1-[2-(2-bromo-6-chloro-4-methylphenoxy)ethyl]pyrrolidine.
What is the SMILES notation for 1-[2-(2-bromo-6-chloro-4-methylphenoxy)ethyl]pyrrolidine?
The canonical SMILES for 1-[2-(2-bromo-6-chloro-4-methylphenoxy)ethyl]pyrrolidine is Cc1cc(Cl)c(OCCN2CCCC2)c(Br)c1.
What is the InChIKey of 1-[2-(2-bromo-6-chloro-4-methylphenoxy)ethyl]pyrrolidine?
The InChIKey is USUPZRWEAJPCLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrClNO/c1-10-8-11(14)13(12(15)9-10)17-7-6-16-4-2-3-5-16/h8-9H,2-7H2,1H3.
What are the key properties of 1-[2-(2-bromo-6-chloro-4-methylphenoxy)ethyl]pyrrolidine?
1-[2-(2-bromo-6-chloro-4-methylphenoxy)ethyl]pyrrolidine has a molecular weight of 318.64 g/mol, XLogP of 3.89, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-bromo-6-chloro-4-methylphenoxy)ethyl]pyrrolidine is sourced from PubChem (CID 803753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).