5-bromo-1-(chloromethyl)-2-[2-(2-methoxyethoxy)ethoxy]-3-methylbenzene

C13H18BrClO3 — CID 112621295

IUPAC5-bromo-1-(chloromethyl)-2-[2-(2-methoxyethoxy)ethoxy]-3-methylbenzene
SMILESCOCCOCCOc1c(C)cc(Br)cc1CCl
InChIInChI=1S/C13H18BrClO3/c1-10-7-12(14)8-11(9-15)13(10)18-6-5-17-4-3-16-2/h7-8H,3-6,9H2,1-2H3
InChIKeyFQAGPXMZMNKBSZ-UHFFFAOYSA-N
MW337.64 g/mol
LogP3.54
Rot. Bonds8

About 5-bromo-1-(chloromethyl)-2-[2-(2-methoxyethoxy)ethoxy]-3-methylbenzene

5-bromo-1-(chloromethyl)-2-[2-(2-methoxyethoxy)ethoxy]-3-methylbenzene (PubChem CID 112621295) has the molecular formula C13H18BrClO3 and a molecular weight of 337.64 g/mol. Its IUPAC name is 5-bromo-1-(chloromethyl)-2-[2-(2-methoxyethoxy)ethoxy]-3-methylbenzene.

Molecular Properties

Compound Name5-bromo-1-(chloromethyl)-2-[2-(2-methoxyethoxy)ethoxy]-3-methylbenzene
PubChem CID112621295
Molecular FormulaC13H18BrClO3
Molecular Weight337.64 g/mol
Exact Mass336.01
IUPAC Name5-bromo-1-(chloromethyl)-2-[2-(2-methoxyethoxy)ethoxy]-3-methylbenzene
SMILESCOCCOCCOc1c(C)cc(Br)cc1CCl
InChIInChI=1S/C13H18BrClO3/c1-10-7-12(14)8-11(9-15)13(10)18-6-5-17-4-3-16-2/h7-8H,3-6,9H2,1-2H3
InChIKeyFQAGPXMZMNKBSZ-UHFFFAOYSA-N
XLogP3.54
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.64
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-1-(chloromethyl)-2-(3,3-dimethylbutoxy)-3-methylbenzene
CID 112621220
5-bromo-1-(chloromethyl)-3-methyl-2-pentoxybenzene
CID 112621234
1-[5-bromo-2-[3-(2-methoxyethoxy)propoxy]-3-methylphenyl]-N-methylmethanamine
CID 103409144
5-bromo-1-(chloromethyl)-3-methyl-2-octoxybenzene
CID 112621183
5-bromo-2-[2-(2-methoxyethoxy)ethoxy]-3-methylbenzoic acid
CID 112620899
1-[5-bromo-2-[2-(3-methoxypropoxy)ethoxy]-3-methylphenyl]propan-2-amine
CID 103181908
N-[[5-bromo-2-[2-(3-methoxypropoxy)ethoxy]-3-methylphenyl]methyl]ethanamine
CID 103177966
[5-bromo-2-(2-butoxyethoxy)-3-methylphenyl]methanol
CID 112621049
5-bromo-2-[3-(2-methoxyethoxy)propoxy]-3-methylbenzaldehyde
CID 103409942
1-bromo-3-(chloromethyl)-2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]benzene
CID 104564252
1-[5-bromo-2-(4-methoxybutoxy)-3-methylphenyl]-N-methylmethanamine
CID 104647188
2-[2-(2-methoxyethoxy)ethoxy]-1,3-dimethyl-5-propan-2-ylbenzene
CID 90397544

Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-(chloromethyl)-2-[2-(2-methoxyethoxy)ethoxy]-3-methylbenzene?
The IUPAC name of 5-bromo-1-(chloromethyl)-2-[2-(2-methoxyethoxy)ethoxy]-3-methylbenzene (CID 112621295) is 5-bromo-1-(chloromethyl)-2-[2-(2-methoxyethoxy)ethoxy]-3-methylbenzene.
What is the SMILES notation for 5-bromo-1-(chloromethyl)-2-[2-(2-methoxyethoxy)ethoxy]-3-methylbenzene?
The canonical SMILES for 5-bromo-1-(chloromethyl)-2-[2-(2-methoxyethoxy)ethoxy]-3-methylbenzene is COCCOCCOc1c(C)cc(Br)cc1CCl.
What is the InChIKey of 5-bromo-1-(chloromethyl)-2-[2-(2-methoxyethoxy)ethoxy]-3-methylbenzene?
The InChIKey is FQAGPXMZMNKBSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrClO3/c1-10-7-12(14)8-11(9-15)13(10)18-6-5-17-4-3-16-2/h7-8H,3-6,9H2,1-2H3.
What are the key properties of 5-bromo-1-(chloromethyl)-2-[2-(2-methoxyethoxy)ethoxy]-3-methylbenzene?
5-bromo-1-(chloromethyl)-2-[2-(2-methoxyethoxy)ethoxy]-3-methylbenzene has a molecular weight of 337.64 g/mol, XLogP of 3.54, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-(chloromethyl)-2-[2-(2-methoxyethoxy)ethoxy]-3-methylbenzene is sourced from PubChem (CID 112621295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).