2-bromo-5-butyl-1,3-dimethylbenzene

C12H17Br — CID 67873453

IUPAC2-bromo-5-butyl-1,3-dimethylbenzene
SMILESCCCCc1cc(C)c(Br)c(C)c1
InChIInChI=1S/C12H17Br/c1-4-5-6-11-7-9(2)12(13)10(3)8-11/h7-8H,4-6H2,1-3H3
InChIKeyJSYVNWLKPYFOHW-UHFFFAOYSA-N
MW241.17 g/mol
LogP4.41
Rot. Bonds3

About 2-bromo-5-butyl-1,3-dimethylbenzene

2-bromo-5-butyl-1,3-dimethylbenzene (PubChem CID 67873453) has the molecular formula C12H17Br and a molecular weight of 241.17 g/mol. Its IUPAC name is 2-bromo-5-butyl-1,3-dimethylbenzene.

Molecular Properties

Compound Name2-bromo-5-butyl-1,3-dimethylbenzene
PubChem CID67873453
Molecular FormulaC12H17Br
Molecular Weight241.17 g/mol
Exact Mass240.05
IUPAC Name2-bromo-5-butyl-1,3-dimethylbenzene
SMILESCCCCc1cc(C)c(Br)c(C)c1
InChIInChI=1S/C12H17Br/c1-4-5-6-11-7-9(2)12(13)10(3)8-11/h7-8H,4-6H2,1-3H3
InChIKeyJSYVNWLKPYFOHW-UHFFFAOYSA-N
XLogP4.41
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.17
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

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CID 157139707
2,5-dihexyl-1,3-dimethylbenzene
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CID 158029369
1-butyl-3,5-di(tetradecyl)benzene
CID 91192270
2-butyl-1,3,5-trimethylbenzene
CID 527298
4-butyl-2-methylphenol
CID 10964856
1,2,5-tributyl-3-[2-(2,3,5-tributylphenyl)ethyl]benzene
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CID 66815406

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-butyl-1,3-dimethylbenzene?
The IUPAC name of 2-bromo-5-butyl-1,3-dimethylbenzene (CID 67873453) is 2-bromo-5-butyl-1,3-dimethylbenzene.
What is the SMILES notation for 2-bromo-5-butyl-1,3-dimethylbenzene?
The canonical SMILES for 2-bromo-5-butyl-1,3-dimethylbenzene is CCCCc1cc(C)c(Br)c(C)c1.
What is the InChIKey of 2-bromo-5-butyl-1,3-dimethylbenzene?
The InChIKey is JSYVNWLKPYFOHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17Br/c1-4-5-6-11-7-9(2)12(13)10(3)8-11/h7-8H,4-6H2,1-3H3.
What are the key properties of 2-bromo-5-butyl-1,3-dimethylbenzene?
2-bromo-5-butyl-1,3-dimethylbenzene has a molecular weight of 241.17 g/mol, XLogP of 4.41, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-butyl-1,3-dimethylbenzene is sourced from PubChem (CID 67873453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).