2-[2-(4-bromo-3-methylphenoxy)ethyl]-1,3-dioxane

C13H17BrO3 — CID 79015613

IUPAC2-[2-(4-bromo-3-methylphenoxy)ethyl]-1,3-dioxane
SMILESCc1cc(OCCC2OCCCO2)ccc1Br
InChIInChI=1S/C13H17BrO3/c1-10-9-11(3-4-12(10)14)15-8-5-13-16-6-2-7-17-13/h3-4,9,13H,2,5-8H2,1H3
InChIKeyGAENTCRZYPOHJK-UHFFFAOYSA-N
MW301.18 g/mol
LogP3.29
Rot. Bonds4

About 2-[2-(4-bromo-3-methylphenoxy)ethyl]-1,3-dioxane

2-[2-(4-bromo-3-methylphenoxy)ethyl]-1,3-dioxane (PubChem CID 79015613) has the molecular formula C13H17BrO3 and a molecular weight of 301.18 g/mol. Its IUPAC name is 2-[2-(4-bromo-3-methylphenoxy)ethyl]-1,3-dioxane.

Molecular Properties

Compound Name2-[2-(4-bromo-3-methylphenoxy)ethyl]-1,3-dioxane
PubChem CID79015613
Molecular FormulaC13H17BrO3
Molecular Weight301.18 g/mol
Exact Mass300.04
IUPAC Name2-[2-(4-bromo-3-methylphenoxy)ethyl]-1,3-dioxane
SMILESCc1cc(OCCC2OCCCO2)ccc1Br
InChIInChI=1S/C13H17BrO3/c1-10-9-11(3-4-12(10)14)15-8-5-13-16-6-2-7-17-13/h3-4,9,13H,2,5-8H2,1H3
InChIKeyGAENTCRZYPOHJK-UHFFFAOYSA-N
XLogP3.29
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.18
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-(4-bromo-3-methylphenoxy)ethoxy]oxane
CID 67314274
2-[2-(3,5-dimethylphenoxy)ethyl]-1,3-dioxane
CID 66475162
6-[2-(1,3-dioxan-2-yl)ethoxy]-2-methylquinoline
CID 141440483
2-[2-(4-iodophenoxy)ethyl]-1,3-dioxane
CID 66472751
(2S)-2-[2-(4-bromo-3-methylphenoxy)ethyl]piperidine
CID 86320194
6-[2-(1,3-dioxan-2-yl)ethoxy]-1-benzofuran-3-one
CID 66474358
2-[2-(2-methylphenoxy)ethyl]-1,3-dioxane
CID 66475164
2-(4-bromo-3-methylphenoxy)-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 845232
2-[2-(4-chloro-2-methylphenoxy)ethyl]-1,3-dioxane
CID 66474760
(3aR,6aS)-5-[2-(4-bromo-3-methylphenoxy)ethyl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrole
CID 168984988
1-bromo-2-methyl-4-(2-phenoxyethoxy)benzene
CID 83133442
3-(4-bromo-3-methylphenoxy)propan-1-amine
CID 83133338

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-bromo-3-methylphenoxy)ethyl]-1,3-dioxane?
The IUPAC name of 2-[2-(4-bromo-3-methylphenoxy)ethyl]-1,3-dioxane (CID 79015613) is 2-[2-(4-bromo-3-methylphenoxy)ethyl]-1,3-dioxane.
What is the SMILES notation for 2-[2-(4-bromo-3-methylphenoxy)ethyl]-1,3-dioxane?
The canonical SMILES for 2-[2-(4-bromo-3-methylphenoxy)ethyl]-1,3-dioxane is Cc1cc(OCCC2OCCCO2)ccc1Br.
What is the InChIKey of 2-[2-(4-bromo-3-methylphenoxy)ethyl]-1,3-dioxane?
The InChIKey is GAENTCRZYPOHJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrO3/c1-10-9-11(3-4-12(10)14)15-8-5-13-16-6-2-7-17-13/h3-4,9,13H,2,5-8H2,1H3.
What are the key properties of 2-[2-(4-bromo-3-methylphenoxy)ethyl]-1,3-dioxane?
2-[2-(4-bromo-3-methylphenoxy)ethyl]-1,3-dioxane has a molecular weight of 301.18 g/mol, XLogP of 3.29, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-bromo-3-methylphenoxy)ethyl]-1,3-dioxane is sourced from PubChem (CID 79015613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).