2-(4-bromobutan-2-yl)-5-methoxy-1,3-dimethylbenzene

C13H19BrO — CID 83940053

IUPAC2-(4-bromobutan-2-yl)-5-methoxy-1,3-dimethylbenzene
SMILESCOc1cc(C)c(C(C)CCBr)c(C)c1
InChIInChI=1S/C13H19BrO/c1-9(5-6-14)13-10(2)7-12(15-4)8-11(13)3/h7-9H,5-6H2,1-4H3
InChIKeyHVHXQORKNRIJCL-UHFFFAOYSA-N
MW271.20 g/mol
LogP4.20
Rot. Bonds4

About 2-(4-bromobutan-2-yl)-5-methoxy-1,3-dimethylbenzene

2-(4-bromobutan-2-yl)-5-methoxy-1,3-dimethylbenzene (PubChem CID 83940053) has the molecular formula C13H19BrO and a molecular weight of 271.20 g/mol. Its IUPAC name is 2-(4-bromobutan-2-yl)-5-methoxy-1,3-dimethylbenzene.

Molecular Properties

Compound Name2-(4-bromobutan-2-yl)-5-methoxy-1,3-dimethylbenzene
PubChem CID83940053
Molecular FormulaC13H19BrO
Molecular Weight271.20 g/mol
Exact Mass270.06
IUPAC Name2-(4-bromobutan-2-yl)-5-methoxy-1,3-dimethylbenzene
SMILESCOc1cc(C)c(C(C)CCBr)c(C)c1
InChIInChI=1S/C13H19BrO/c1-9(5-6-14)13-10(2)7-12(15-4)8-11(13)3/h7-9H,5-6H2,1-4H3
InChIKeyHVHXQORKNRIJCL-UHFFFAOYSA-N
XLogP4.20
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.20
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

5-methoxy-1,3-dimethyl-2-pent-4-en-2-ylbenzene
CID 83940128
2-[2-(4-methoxy-2,6-dimethylphenyl)propyl]-3-methyloxirane
CID 83940144
2-bromo-1-(2,4-dimethoxy-6-methylphenyl)ethanol
CID 116863258
3-(4-methoxy-2,6-dimethylphenyl)butanethioamide
CID 83940097
2-[bis(2,4-dimethoxy-6-methylphenyl)methyl]-1,3,5-trimethoxybenzene
CID 91355849
1-(4-methoxy-2,6-dimethylphenyl)-3-methylbutan-1-amine
CID 82048906
1-(4-bromobutan-2-yl)-4-ethoxy-2-methylbenzene
CID 83936582
5-methoxy-3-methyl-2-propan-2-ylphenol
CID 90394378
1-(2,4-dimethoxy-6-methylphenyl)-1-N-methylpentane-1,4-diamine
CID 116949911
1-(4-bromobutan-2-yl)-2-ethyl-4-methoxybenzene
CID 83941514
3-chloro-1-(2,4-dimethoxy-6-methylphenyl)propan-1-amine
CID 116937769
1-(4-methoxy-2,6-dimethylphenyl)butane-1,2,4-triol
CID 171872645

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromobutan-2-yl)-5-methoxy-1,3-dimethylbenzene?
The IUPAC name of 2-(4-bromobutan-2-yl)-5-methoxy-1,3-dimethylbenzene (CID 83940053) is 2-(4-bromobutan-2-yl)-5-methoxy-1,3-dimethylbenzene.
What is the SMILES notation for 2-(4-bromobutan-2-yl)-5-methoxy-1,3-dimethylbenzene?
The canonical SMILES for 2-(4-bromobutan-2-yl)-5-methoxy-1,3-dimethylbenzene is COc1cc(C)c(C(C)CCBr)c(C)c1.
What is the InChIKey of 2-(4-bromobutan-2-yl)-5-methoxy-1,3-dimethylbenzene?
The InChIKey is HVHXQORKNRIJCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrO/c1-9(5-6-14)13-10(2)7-12(15-4)8-11(13)3/h7-9H,5-6H2,1-4H3.
What are the key properties of 2-(4-bromobutan-2-yl)-5-methoxy-1,3-dimethylbenzene?
2-(4-bromobutan-2-yl)-5-methoxy-1,3-dimethylbenzene has a molecular weight of 271.20 g/mol, XLogP of 4.20, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromobutan-2-yl)-5-methoxy-1,3-dimethylbenzene is sourced from PubChem (CID 83940053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).