1-(2-bromo-1-propan-2-yloxyethyl)-4-methylbenzene

C12H17BrO — CID 62113839

IUPAC1-(2-bromo-1-propan-2-yloxyethyl)-4-methylbenzene
SMILESCc1ccc(C(CBr)OC(C)C)cc1
InChIInChI=1S/C12H17BrO/c1-9(2)14-12(8-13)11-6-4-10(3)5-7-11/h4-7,9,12H,8H2,1-3H3
InChIKeyJAKQWGSHACJSLL-UHFFFAOYSA-N
MW257.17 g/mol
LogP3.86
Rot. Bonds4

About 1-(2-bromo-1-propan-2-yloxyethyl)-4-methylbenzene

1-(2-bromo-1-propan-2-yloxyethyl)-4-methylbenzene (PubChem CID 62113839) has the molecular formula C12H17BrO and a molecular weight of 257.17 g/mol. Its IUPAC name is 1-(2-bromo-1-propan-2-yloxyethyl)-4-methylbenzene.

Molecular Properties

Compound Name1-(2-bromo-1-propan-2-yloxyethyl)-4-methylbenzene
PubChem CID62113839
Molecular FormulaC12H17BrO
Molecular Weight257.17 g/mol
Exact Mass256.05
IUPAC Name1-(2-bromo-1-propan-2-yloxyethyl)-4-methylbenzene
SMILESCc1ccc(C(CBr)OC(C)C)cc1
InChIInChI=1S/C12H17BrO/c1-9(2)14-12(8-13)11-6-4-10(3)5-7-11/h4-7,9,12H,8H2,1-3H3
InChIKeyJAKQWGSHACJSLL-UHFFFAOYSA-N
XLogP3.86
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.17
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-(2-bromo-1-propan-2-yloxyethyl)-4-methylbenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[2-bromo-1-[2-bromo-1-(4-methylphenyl)ethoxy]ethyl]-4-methylbenzene
CID 71492886
1-[2-bromo-1-(1,1,1-trifluoropropan-2-yloxy)ethyl]-4-methylbenzene
CID 66276376
1-(2-bromo-1-propan-2-yloxyethyl)-3-methoxybenzene
CID 62113687
1-[2-bromo-1-(2-propoxyethoxy)ethyl]-4-methylbenzene
CID 63684889
1-bromo-4-[[2-bromo-1-(4-methylphenyl)ethoxy]methyl]benzene
CID 71492889
(4-methylphenyl)-propan-2-yloxymethanol
CID 148608067
1-(4-bromopentan-2-yl)-4-methylbenzene
CID 64718589
1-[2-bromo-1-(cyclopentylmethoxy)ethyl]-4-methylbenzene
CID 66321621
1-(2-bromo-1-butan-2-yloxyethyl)-4-chlorobenzene
CID 30612
1-[1-(3-bromopropoxy)ethyl]-4-methylbenzene
CID 134571150
1-[2-bromo-1-(1-phenylethoxy)ethyl]-4-chlorobenzene
CID 62106906
1-methyl-4-propan-2-ylbenzene;ruthenium;dihydroiodide
CID 175953909

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-1-propan-2-yloxyethyl)-4-methylbenzene?
The IUPAC name of 1-(2-bromo-1-propan-2-yloxyethyl)-4-methylbenzene (CID 62113839) is 1-(2-bromo-1-propan-2-yloxyethyl)-4-methylbenzene.
What is the SMILES notation for 1-(2-bromo-1-propan-2-yloxyethyl)-4-methylbenzene?
The canonical SMILES for 1-(2-bromo-1-propan-2-yloxyethyl)-4-methylbenzene is Cc1ccc(C(CBr)OC(C)C)cc1.
What is the InChIKey of 1-(2-bromo-1-propan-2-yloxyethyl)-4-methylbenzene?
The InChIKey is JAKQWGSHACJSLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrO/c1-9(2)14-12(8-13)11-6-4-10(3)5-7-11/h4-7,9,12H,8H2,1-3H3.
What are the key properties of 1-(2-bromo-1-propan-2-yloxyethyl)-4-methylbenzene?
1-(2-bromo-1-propan-2-yloxyethyl)-4-methylbenzene has a molecular weight of 257.17 g/mol, XLogP of 3.86, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-1-propan-2-yloxyethyl)-4-methylbenzene is sourced from PubChem (CID 62113839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).