1-(2-bromoethoxymethoxy)-4-butan-2-ylbenzene

C13H19BrO2 — CID 58559906

IUPAC1-(2-bromoethoxymethoxy)-4-butan-2-ylbenzene
SMILESCCC(C)c1ccc(OCOCCBr)cc1
InChIInChI=1S/C13H19BrO2/c1-3-11(2)12-4-6-13(7-5-12)16-10-15-9-8-14/h4-7,11H,3,8-10H2,1-2H3
InChIKeyLGFCYSHRVQXZEN-UHFFFAOYSA-N
MW287.20 g/mol
LogP3.95
Rot. Bonds7

About 1-(2-bromoethoxymethoxy)-4-butan-2-ylbenzene

1-(2-bromoethoxymethoxy)-4-butan-2-ylbenzene (PubChem CID 58559906) has the molecular formula C13H19BrO2 and a molecular weight of 287.20 g/mol. Its IUPAC name is 1-(2-bromoethoxymethoxy)-4-butan-2-ylbenzene.

Molecular Properties

Compound Name1-(2-bromoethoxymethoxy)-4-butan-2-ylbenzene
PubChem CID58559906
Molecular FormulaC13H19BrO2
Molecular Weight287.20 g/mol
Exact Mass286.06
IUPAC Name1-(2-bromoethoxymethoxy)-4-butan-2-ylbenzene
SMILESCCC(C)c1ccc(OCOCCBr)cc1
InChIInChI=1S/C13H19BrO2/c1-3-11(2)12-4-6-13(7-5-12)16-10-15-9-8-14/h4-7,11H,3,8-10H2,1-2H3
InChIKeyLGFCYSHRVQXZEN-UHFFFAOYSA-N
XLogP3.95
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.20
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-butan-2-yl-4-(cyclopropylmethoxymethoxy)benzene
CID 107669089
1-(2-bromoethoxymethoxy)-4-methylbenzene
CID 165356249
1-[(2R)-butan-2-yl]-4-[2-[2-(4-methoxyphenoxy)ethoxy]ethoxy]benzene
CID 2282958
2-(4-butan-2-ylphenoxy)-N-methylethanamine
CID 107664179
1-butan-2-yl-4-propan-2-yloxybenzene
CID 18730967
1-butan-2-yl-4-(3,3-dimethylbutoxy)benzene
CID 70947393
1-(4-butan-2-ylphenoxy)butan-2-amine
CID 107664163
1-butan-2-yl-4-[1-[2-(4-methylphenoxy)ethoxy]ethoxy]benzene
CID 90919923
1-[2-(bromomethyl)-2-propylpentoxy]-4-butan-2-ylbenzene
CID 107664467
6-(4-butan-2-ylphenoxy)hexan-3-amine
CID 107664234
1-butan-2-yl-4-(2-phenylethoxy)benzene
CID 90246528
2-cyanoprop-2-enyl 3-[(4-butan-2-ylphenoxy)methoxy]propanoate
CID 58586472

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromoethoxymethoxy)-4-butan-2-ylbenzene?
The IUPAC name of 1-(2-bromoethoxymethoxy)-4-butan-2-ylbenzene (CID 58559906) is 1-(2-bromoethoxymethoxy)-4-butan-2-ylbenzene.
What is the SMILES notation for 1-(2-bromoethoxymethoxy)-4-butan-2-ylbenzene?
The canonical SMILES for 1-(2-bromoethoxymethoxy)-4-butan-2-ylbenzene is CCC(C)c1ccc(OCOCCBr)cc1.
What is the InChIKey of 1-(2-bromoethoxymethoxy)-4-butan-2-ylbenzene?
The InChIKey is LGFCYSHRVQXZEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrO2/c1-3-11(2)12-4-6-13(7-5-12)16-10-15-9-8-14/h4-7,11H,3,8-10H2,1-2H3.
What are the key properties of 1-(2-bromoethoxymethoxy)-4-butan-2-ylbenzene?
1-(2-bromoethoxymethoxy)-4-butan-2-ylbenzene has a molecular weight of 287.20 g/mol, XLogP of 3.95, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromoethoxymethoxy)-4-butan-2-ylbenzene is sourced from PubChem (CID 58559906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).