2-[2-(3-bromo-4-methoxyphenyl)propyl]-3-methyloxirane

C13H17BrO2 — CID 83926146

IUPAC2-[2-(3-bromo-4-methoxyphenyl)propyl]-3-methyloxirane
SMILESCOc1ccc(C(C)CC2OC2C)cc1Br
InChIInChI=1S/C13H17BrO2/c1-8(6-13-9(2)16-13)10-4-5-12(15-3)11(14)7-10/h4-5,7-9,13H,6H2,1-3H3
InChIKeyUKMKJSMUSLCLGA-UHFFFAOYSA-N
MW285.18 g/mol
LogP3.74
Rot. Bonds4

About 2-[2-(3-bromo-4-methoxyphenyl)propyl]-3-methyloxirane

2-[2-(3-bromo-4-methoxyphenyl)propyl]-3-methyloxirane (PubChem CID 83926146) has the molecular formula C13H17BrO2 and a molecular weight of 285.18 g/mol. Its IUPAC name is 2-[2-(3-bromo-4-methoxyphenyl)propyl]-3-methyloxirane.

Molecular Properties

Compound Name2-[2-(3-bromo-4-methoxyphenyl)propyl]-3-methyloxirane
PubChem CID83926146
Molecular FormulaC13H17BrO2
Molecular Weight285.18 g/mol
Exact Mass284.04
IUPAC Name2-[2-(3-bromo-4-methoxyphenyl)propyl]-3-methyloxirane
SMILESCOc1ccc(C(C)CC2OC2C)cc1Br
InChIInChI=1S/C13H17BrO2/c1-8(6-13-9(2)16-13)10-4-5-12(15-3)11(14)7-10/h4-5,7-9,13H,6H2,1-3H3
InChIKeyUKMKJSMUSLCLGA-UHFFFAOYSA-N
XLogP3.74
TPSA21.76 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.18
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

2-[2-(3,4-dimethoxyphenyl)propyl]-3-ethyloxirane
CID 83928875
3-(3-bromo-4-methoxyphenyl)butanoic acid
CID 82049975
(1R)-1-(3-bromo-4-methoxyphenyl)ethanamine
CID 7047696
(3-bromo-4-methoxyphenyl)-(2,4,5-trimethyloxolan-3-yl)methanol
CID 65160656
2-[1-(3-bromo-4-methoxyphenyl)propan-2-yl]-3-methyloxirane
CID 83926147
2-bromo-4-(1-bromo-2-methylbutyl)-1-methoxybenzene
CID 63436190
(1S,2S)-1-(3-bromo-4-methoxyphenyl)propane-1,2-diamine
CID 131002328
(1R)-1-(3-bromo-4-methoxyphenyl)-N-ethylethanamine
CID 164536532
1-(3-bromo-4-methoxyphenyl)-3-methylbutan-1-amine
CID 43131096
N-[1-(3-bromo-4-methoxyphenyl)ethyl]-3,5-dimethylcyclohexan-1-amine
CID 64751793
1-(3-bromo-4-methoxyphenyl)-N-methyl-N-propan-2-ylethane-1,2-diamine
CID 54905229
bromo-(3-bromo-4-methoxyphenyl)methanamine
CID 116947586

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-bromo-4-methoxyphenyl)propyl]-3-methyloxirane?
The IUPAC name of 2-[2-(3-bromo-4-methoxyphenyl)propyl]-3-methyloxirane (CID 83926146) is 2-[2-(3-bromo-4-methoxyphenyl)propyl]-3-methyloxirane.
What is the SMILES notation for 2-[2-(3-bromo-4-methoxyphenyl)propyl]-3-methyloxirane?
The canonical SMILES for 2-[2-(3-bromo-4-methoxyphenyl)propyl]-3-methyloxirane is COc1ccc(C(C)CC2OC2C)cc1Br.
What is the InChIKey of 2-[2-(3-bromo-4-methoxyphenyl)propyl]-3-methyloxirane?
The InChIKey is UKMKJSMUSLCLGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrO2/c1-8(6-13-9(2)16-13)10-4-5-12(15-3)11(14)7-10/h4-5,7-9,13H,6H2,1-3H3.
What are the key properties of 2-[2-(3-bromo-4-methoxyphenyl)propyl]-3-methyloxirane?
2-[2-(3-bromo-4-methoxyphenyl)propyl]-3-methyloxirane has a molecular weight of 285.18 g/mol, XLogP of 3.74, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-bromo-4-methoxyphenyl)propyl]-3-methyloxirane is sourced from PubChem (CID 83926146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).