1-bromo-4-(2,2-dimethoxyethoxy)-2,3-dimethylbenzene

C12H17BrO3 — CID 14751555

IUPAC1-bromo-4-(2,2-dimethoxyethoxy)-2,3-dimethylbenzene
SMILESCOC(COc1ccc(Br)c(C)c1C)OC
InChIInChI=1S/C12H17BrO3/c1-8-9(2)11(6-5-10(8)13)16-7-12(14-3)15-4/h5-6,12H,7H2,1-4H3
InChIKeyPKKFEFUOAZRPAN-UHFFFAOYSA-N
MW289.17 g/mol
LogP3.06
Rot. Bonds5

About 1-bromo-4-(2,2-dimethoxyethoxy)-2,3-dimethylbenzene

1-bromo-4-(2,2-dimethoxyethoxy)-2,3-dimethylbenzene (PubChem CID 14751555) has the molecular formula C12H17BrO3 and a molecular weight of 289.17 g/mol. Its IUPAC name is 1-bromo-4-(2,2-dimethoxyethoxy)-2,3-dimethylbenzene.

Molecular Properties

Compound Name1-bromo-4-(2,2-dimethoxyethoxy)-2,3-dimethylbenzene
PubChem CID14751555
Molecular FormulaC12H17BrO3
Molecular Weight289.17 g/mol
Exact Mass288.04
IUPAC Name1-bromo-4-(2,2-dimethoxyethoxy)-2,3-dimethylbenzene
SMILESCOC(COc1ccc(Br)c(C)c1C)OC
InChIInChI=1S/C12H17BrO3/c1-8-9(2)11(6-5-10(8)13)16-7-12(14-3)15-4/h5-6,12H,7H2,1-4H3
InChIKeyPKKFEFUOAZRPAN-UHFFFAOYSA-N
XLogP3.06
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.17
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-(2,2-dimethoxyethoxy)-2,3-dimethylbenzene
CID 4198790
N-[3-(2,2-dimethoxyethoxy)-2,6-dimethylphenyl]acetamide
CID 170638035
2-(4-bromo-2,3-dimethylphenoxy)-N-ethylethanamine
CID 39290016
4-bromo-1-(2,2-dimethoxyethoxy)-2-nitrobenzene
CID 66221494
methyl 6-bromo-3-(2,2-difluoroethoxy)-2-methylbenzoate
CID 171369237
1-(2,2-dimethoxyethoxy)-2-ethylbenzene
CID 66223177
1-tert-butyl-2-(2,2-dimethoxyethoxy)-4-methylbenzene
CID 66222531
O-[(3-bromo-6-methoxy-2-methylphenyl)methyl]hydroxylamine
CID 117366988
1,3-dichloro-2-(2,2-dimethoxyethoxy)benzene
CID 66224051
2-(4-bromo-2,3-dimethylphenoxy)butanoic acid
CID 69202867
1-bromo-2-chloro-4-ethoxy-3-methylbenzene
CID 146035250
2-(2,2-dimethoxyethoxy)-4-(4-methoxyphenyl)-1-methylbenzene
CID 21071778

Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-(2,2-dimethoxyethoxy)-2,3-dimethylbenzene?
The IUPAC name of 1-bromo-4-(2,2-dimethoxyethoxy)-2,3-dimethylbenzene (CID 14751555) is 1-bromo-4-(2,2-dimethoxyethoxy)-2,3-dimethylbenzene.
What is the SMILES notation for 1-bromo-4-(2,2-dimethoxyethoxy)-2,3-dimethylbenzene?
The canonical SMILES for 1-bromo-4-(2,2-dimethoxyethoxy)-2,3-dimethylbenzene is COC(COc1ccc(Br)c(C)c1C)OC.
What is the InChIKey of 1-bromo-4-(2,2-dimethoxyethoxy)-2,3-dimethylbenzene?
The InChIKey is PKKFEFUOAZRPAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrO3/c1-8-9(2)11(6-5-10(8)13)16-7-12(14-3)15-4/h5-6,12H,7H2,1-4H3.
What are the key properties of 1-bromo-4-(2,2-dimethoxyethoxy)-2,3-dimethylbenzene?
1-bromo-4-(2,2-dimethoxyethoxy)-2,3-dimethylbenzene has a molecular weight of 289.17 g/mol, XLogP of 3.06, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-(2,2-dimethoxyethoxy)-2,3-dimethylbenzene is sourced from PubChem (CID 14751555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).