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

C14H21BrO3 — CID 113427330

IUPAC1-[2-bromo-1-[2-(2-methoxyethoxy)ethoxy]ethyl]-3-methylbenzene
SMILESCOCCOCCOC(CBr)c1cccc(C)c1
InChIInChI=1S/C14H21BrO3/c1-12-4-3-5-13(10-12)14(11-15)18-9-8-17-7-6-16-2/h3-5,10,14H,6-9,11H2,1-2H3
InChIKeyFXJUAZZFYPKDPA-UHFFFAOYSA-N
MW317.22 g/mol
LogP3.11
Rot. Bonds9

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

1-[2-bromo-1-[2-(2-methoxyethoxy)ethoxy]ethyl]-3-methylbenzene (PubChem CID 113427330) has the molecular formula C14H21BrO3 and a molecular weight of 317.22 g/mol. Its IUPAC name is 1-[2-bromo-1-[2-(2-methoxyethoxy)ethoxy]ethyl]-3-methylbenzene.

Molecular Properties

Compound Name1-[2-bromo-1-[2-(2-methoxyethoxy)ethoxy]ethyl]-3-methylbenzene
PubChem CID113427330
Molecular FormulaC14H21BrO3
Molecular Weight317.22 g/mol
Exact Mass316.07
IUPAC Name1-[2-bromo-1-[2-(2-methoxyethoxy)ethoxy]ethyl]-3-methylbenzene
SMILESCOCCOCCOC(CBr)c1cccc(C)c1
InChIInChI=1S/C14H21BrO3/c1-12-4-3-5-13(10-12)14(11-15)18-9-8-17-7-6-16-2/h3-5,10,14H,6-9,11H2,1-2H3
InChIKeyFXJUAZZFYPKDPA-UHFFFAOYSA-N
XLogP3.11
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.22
LogP ≤ 53.11
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

1-[2-bromo-1-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3-chlorobenzene
CID 104565572
N-ethyl-2-[2-(2-methoxyethoxy)ethoxy]-2-(3-methylphenyl)ethanamine
CID 104565741
1-[2-iodo-1-(2-methoxyethoxy)ethyl]-3-methylbenzene
CID 114773155
1-[2-bromo-1-[3-(2-methoxyethoxy)propoxy]ethyl]-3-chlorobenzene
CID 103405049
1-[1-bromo-5-(2-methoxyethoxy)pentan-2-yl]-3-methylbenzene
CID 103415429
1-[2-bromo-1-(4-methylpentoxy)ethyl]-3-methylbenzene
CID 63474054
1-[2-(2-methoxyethoxy)ethoxy]-1-(3-methylphenyl)propan-2-amine
CID 104560177
1-methoxy-2-(2-methoxyethoxy)ethane;1,3-xylene
CID 69199580
1-[2-bromo-1-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-4-fluorobenzene
CID 104565575
1-bromo-3-[2-bromo-1-(2-propoxyethoxy)ethyl]benzene
CID 63685610
1-bromo-3-[2-bromo-1-(2-butoxyethoxy)ethyl]benzene
CID 62107616
1-[2-bromo-1-(2-butoxyethoxy)ethyl]-3-chlorobenzene
CID 62107441

Frequently Asked Questions

What is the IUPAC name of 1-[2-bromo-1-[2-(2-methoxyethoxy)ethoxy]ethyl]-3-methylbenzene?
The IUPAC name of 1-[2-bromo-1-[2-(2-methoxyethoxy)ethoxy]ethyl]-3-methylbenzene (CID 113427330) is 1-[2-bromo-1-[2-(2-methoxyethoxy)ethoxy]ethyl]-3-methylbenzene.
What is the SMILES notation for 1-[2-bromo-1-[2-(2-methoxyethoxy)ethoxy]ethyl]-3-methylbenzene?
The canonical SMILES for 1-[2-bromo-1-[2-(2-methoxyethoxy)ethoxy]ethyl]-3-methylbenzene is COCCOCCOC(CBr)c1cccc(C)c1.
What is the InChIKey of 1-[2-bromo-1-[2-(2-methoxyethoxy)ethoxy]ethyl]-3-methylbenzene?
The InChIKey is FXJUAZZFYPKDPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrO3/c1-12-4-3-5-13(10-12)14(11-15)18-9-8-17-7-6-16-2/h3-5,10,14H,6-9,11H2,1-2H3.
What are the key properties of 1-[2-bromo-1-[2-(2-methoxyethoxy)ethoxy]ethyl]-3-methylbenzene?
1-[2-bromo-1-[2-(2-methoxyethoxy)ethoxy]ethyl]-3-methylbenzene has a molecular weight of 317.22 g/mol, XLogP of 3.11, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-bromo-1-[2-(2-methoxyethoxy)ethoxy]ethyl]-3-methylbenzene is sourced from PubChem (CID 113427330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).