2-(4-bromo-3-methylbutan-2-yl)-1,4-dimethylbenzene

C13H19Br — CID 83928097

IUPAC2-(4-bromo-3-methylbutan-2-yl)-1,4-dimethylbenzene
SMILESCc1ccc(C)c(C(C)C(C)CBr)c1
InChIInChI=1S/C13H19Br/c1-9-5-6-10(2)13(7-9)12(4)11(3)8-14/h5-7,11-12H,8H2,1-4H3
InChIKeyGLUMXCXNELSXBL-UHFFFAOYSA-N
MW255.20 g/mol
LogP4.44
Rot. Bonds3

About 2-(4-bromo-3-methylbutan-2-yl)-1,4-dimethylbenzene

2-(4-bromo-3-methylbutan-2-yl)-1,4-dimethylbenzene (PubChem CID 83928097) has the molecular formula C13H19Br and a molecular weight of 255.20 g/mol. Its IUPAC name is 2-(4-bromo-3-methylbutan-2-yl)-1,4-dimethylbenzene.

Molecular Properties

Compound Name2-(4-bromo-3-methylbutan-2-yl)-1,4-dimethylbenzene
PubChem CID83928097
Molecular FormulaC13H19Br
Molecular Weight255.20 g/mol
Exact Mass254.07
IUPAC Name2-(4-bromo-3-methylbutan-2-yl)-1,4-dimethylbenzene
SMILESCc1ccc(C)c(C(C)C(C)CBr)c1
InChIInChI=1S/C13H19Br/c1-9-5-6-10(2)13(7-9)12(4)11(3)8-14/h5-7,11-12H,8H2,1-4H3
InChIKeyGLUMXCXNELSXBL-UHFFFAOYSA-N
XLogP4.44
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.20
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

2-(2,5-dimethylphenyl)hexan-3-ol
CID 83050609
1-(2,5-dimethylphenyl)ethanamine
CID 4991344
CID 136852898
CID 136852898
bromo-(2,5-dimethylphenyl)methanamine
CID 116947555
2-chloro-1-(2,5-dimethylphenyl)ethanamine
CID 116937497
2-(aminomethyl)-3-(2,5-dimethylphenyl)butanoic acid
CID 69267265
1-[3-(2,4-dimethylphenyl)butan-2-yl]-2,4-dimethylbenzene;ethane
CID 91220313
1-(2,5-dimethylphenyl)butane-1,3-diamine
CID 116933200
2-(bromomethyl)-1,4-dimethylbenzene;methane
CID 178158630
1-(2,5-dimethylphenyl)-4-methylpentan-1-amine
CID 43100717
1-(2,5-dimethylphenyl)-3-sulfanylpropane-1,2-diol
CID 170819432
2-chloro-1-(2,5-dimethylphenyl)-N,N-dimethylethanamine
CID 116907390

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-3-methylbutan-2-yl)-1,4-dimethylbenzene?
The IUPAC name of 2-(4-bromo-3-methylbutan-2-yl)-1,4-dimethylbenzene (CID 83928097) is 2-(4-bromo-3-methylbutan-2-yl)-1,4-dimethylbenzene.
What is the SMILES notation for 2-(4-bromo-3-methylbutan-2-yl)-1,4-dimethylbenzene?
The canonical SMILES for 2-(4-bromo-3-methylbutan-2-yl)-1,4-dimethylbenzene is Cc1ccc(C)c(C(C)C(C)CBr)c1.
What is the InChIKey of 2-(4-bromo-3-methylbutan-2-yl)-1,4-dimethylbenzene?
The InChIKey is GLUMXCXNELSXBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19Br/c1-9-5-6-10(2)13(7-9)12(4)11(3)8-14/h5-7,11-12H,8H2,1-4H3.
What are the key properties of 2-(4-bromo-3-methylbutan-2-yl)-1,4-dimethylbenzene?
2-(4-bromo-3-methylbutan-2-yl)-1,4-dimethylbenzene has a molecular weight of 255.20 g/mol, XLogP of 4.44, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-3-methylbutan-2-yl)-1,4-dimethylbenzene is sourced from PubChem (CID 83928097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).