(2-bromo-1-butan-2-yloxyethyl)benzene

C12H17BrO — CID 30561

IUPAC(2-bromo-1-butan-2-yloxyethyl)benzene
SMILESCCC(C)OC(CBr)c1ccccc1
InChIInChI=1S/C12H17BrO/c1-3-10(2)14-12(9-13)11-7-5-4-6-8-11/h4-8,10,12H,3,9H2,1-2H3
InChIKeyGSTYZNBELHTTJX-UHFFFAOYSA-N
MW257.17 g/mol
LogP3.94
Rot. Bonds5

About (2-bromo-1-butan-2-yloxyethyl)benzene

(2-bromo-1-butan-2-yloxyethyl)benzene (PubChem CID 30561) has the molecular formula C12H17BrO and a molecular weight of 257.17 g/mol. Its IUPAC name is (2-bromo-1-butan-2-yloxyethyl)benzene.

Molecular Properties

Compound Name(2-bromo-1-butan-2-yloxyethyl)benzene
PubChem CID30561
Molecular FormulaC12H17BrO
Molecular Weight257.17 g/mol
Exact Mass256.05
IUPAC Name(2-bromo-1-butan-2-yloxyethyl)benzene
SMILESCCC(C)OC(CBr)c1ccccc1
InChIInChI=1S/C12H17BrO/c1-3-10(2)14-12(9-13)11-7-5-4-6-8-11/h4-8,10,12H,3,9H2,1-2H3
InChIKeyGSTYZNBELHTTJX-UHFFFAOYSA-N
XLogP3.94
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.17
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2-bromo-1-butan-2-yloxyethyl)benzene?
The IUPAC name of (2-bromo-1-butan-2-yloxyethyl)benzene (CID 30561) is (2-bromo-1-butan-2-yloxyethyl)benzene.
What is the SMILES notation for (2-bromo-1-butan-2-yloxyethyl)benzene?
The canonical SMILES for (2-bromo-1-butan-2-yloxyethyl)benzene is CCC(C)OC(CBr)c1ccccc1.
What is the InChIKey of (2-bromo-1-butan-2-yloxyethyl)benzene?
The InChIKey is GSTYZNBELHTTJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrO/c1-3-10(2)14-12(9-13)11-7-5-4-6-8-11/h4-8,10,12H,3,9H2,1-2H3.
What are the key properties of (2-bromo-1-butan-2-yloxyethyl)benzene?
(2-bromo-1-butan-2-yloxyethyl)benzene has a molecular weight of 257.17 g/mol, XLogP of 3.94, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-1-butan-2-yloxyethyl)benzene is sourced from PubChem (CID 30561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).