2-(bromomethyl)-1-(2-ethoxyethoxy)-4-methoxybenzene

C12H17BrO3 — CID 43457293

IUPAC2-(bromomethyl)-1-(2-ethoxyethoxy)-4-methoxybenzene
SMILESCCOCCOc1ccc(OC)cc1CBr
InChIInChI=1S/C12H17BrO3/c1-3-15-6-7-16-12-5-4-11(14-2)8-10(12)9-13/h4-5,8H,3,6-7,9H2,1-2H3
InChIKeyVAQZJANWBQHNGQ-UHFFFAOYSA-N
MW289.17 g/mol
LogP3.01
Rot. Bonds7

About 2-(bromomethyl)-1-(2-ethoxyethoxy)-4-methoxybenzene

2-(bromomethyl)-1-(2-ethoxyethoxy)-4-methoxybenzene (PubChem CID 43457293) has the molecular formula C12H17BrO3 and a molecular weight of 289.17 g/mol. Its IUPAC name is 2-(bromomethyl)-1-(2-ethoxyethoxy)-4-methoxybenzene.

Molecular Properties

Compound Name2-(bromomethyl)-1-(2-ethoxyethoxy)-4-methoxybenzene
PubChem CID43457293
Molecular FormulaC12H17BrO3
Molecular Weight289.17 g/mol
Exact Mass288.04
IUPAC Name2-(bromomethyl)-1-(2-ethoxyethoxy)-4-methoxybenzene
SMILESCCOCCOc1ccc(OC)cc1CBr
InChIInChI=1S/C12H17BrO3/c1-3-15-6-7-16-12-5-4-11(14-2)8-10(12)9-13/h4-5,8H,3,6-7,9H2,1-2H3
InChIKeyVAQZJANWBQHNGQ-UHFFFAOYSA-N
XLogP3.01
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.17
LogP ≤ 53.01
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-(bromomethyl)-2-(2-ethoxyethoxy)-4-methoxybenzene
CID 61267808
2-(bromomethyl)-4-methoxy-1-(2-methylsulfonylethoxy)benzene
CID 61057805
1-[2-(2-ethoxyethoxy)-4-methoxyphenyl]ethanol
CID 82001084
2-(bromomethyl)-1-(2,4-dimethylpentoxy)-4-methoxybenzene
CID 114200331
N-[[5-methoxy-2-[2-(2-methylpropoxy)ethoxy]phenyl]methyl]ethanamine
CID 106449683
N-[[5-methoxy-2-[2-(3-methylbutoxy)ethoxy]phenyl]methyl]ethanamine
CID 61483691
1-[2-(ethoxymethoxy)-5-methoxyphenyl]propan-2-amine
CID 65369886
2-(ethoxymethyl)-1,4-dimethoxybenzene
CID 12068886
2-(bromomethyl)-1,4-bis(3-methylbutoxy)benzene
CID 59245479
N-[[2-(ethoxymethoxy)-5-methoxyphenyl]methyl]propan-2-amine
CID 65364769
3-[[2-(bromomethyl)-4-methoxyphenoxy]methyl]thiophene
CID 43646356
N-[[5-methoxy-2-[2-(3-methoxypropoxy)ethoxy]phenyl]methyl]ethanamine
CID 103177499

Frequently Asked Questions

What is the IUPAC name of 2-(bromomethyl)-1-(2-ethoxyethoxy)-4-methoxybenzene?
The IUPAC name of 2-(bromomethyl)-1-(2-ethoxyethoxy)-4-methoxybenzene (CID 43457293) is 2-(bromomethyl)-1-(2-ethoxyethoxy)-4-methoxybenzene.
What is the SMILES notation for 2-(bromomethyl)-1-(2-ethoxyethoxy)-4-methoxybenzene?
The canonical SMILES for 2-(bromomethyl)-1-(2-ethoxyethoxy)-4-methoxybenzene is CCOCCOc1ccc(OC)cc1CBr.
What is the InChIKey of 2-(bromomethyl)-1-(2-ethoxyethoxy)-4-methoxybenzene?
The InChIKey is VAQZJANWBQHNGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrO3/c1-3-15-6-7-16-12-5-4-11(14-2)8-10(12)9-13/h4-5,8H,3,6-7,9H2,1-2H3.
What are the key properties of 2-(bromomethyl)-1-(2-ethoxyethoxy)-4-methoxybenzene?
2-(bromomethyl)-1-(2-ethoxyethoxy)-4-methoxybenzene has a molecular weight of 289.17 g/mol, XLogP of 3.01, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(bromomethyl)-1-(2-ethoxyethoxy)-4-methoxybenzene is sourced from PubChem (CID 43457293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).