1-bromo-2-(3,3-dimethylbutoxy)benzene

C12H17BrO — CID 63530273

IUPAC1-bromo-2-(3,3-dimethylbutoxy)benzene
SMILESCC(C)(C)CCOc1ccccc1Br
InChIInChI=1S/C12H17BrO/c1-12(2,3)8-9-14-11-7-5-4-6-10(11)13/h4-7H,8-9H2,1-3H3
InChIKeyXLNGUEJNKRORRB-UHFFFAOYSA-N
MW257.17 g/mol
LogP4.26
Rot. Bonds3

About 1-bromo-2-(3,3-dimethylbutoxy)benzene

1-bromo-2-(3,3-dimethylbutoxy)benzene (PubChem CID 63530273) has the molecular formula C12H17BrO and a molecular weight of 257.17 g/mol. Its IUPAC name is 1-bromo-2-(3,3-dimethylbutoxy)benzene.

Molecular Properties

Compound Name1-bromo-2-(3,3-dimethylbutoxy)benzene
PubChem CID63530273
Molecular FormulaC12H17BrO
Molecular Weight257.17 g/mol
Exact Mass256.05
IUPAC Name1-bromo-2-(3,3-dimethylbutoxy)benzene
SMILESCC(C)(C)CCOc1ccccc1Br
InChIInChI=1S/C12H17BrO/c1-12(2,3)8-9-14-11-7-5-4-6-10(11)13/h4-7H,8-9H2,1-3H3
InChIKeyXLNGUEJNKRORRB-UHFFFAOYSA-N
XLogP4.26
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.17
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

4-(2-bromophenoxy)-2,2-dimethylbutanenitrile
CID 65253439
4-(2-bromophenoxy)-N'-hydroxy-2,2-dimethylbutanimidamide
CID 77062701
5-(2-bromophenoxy)-2,2-dimethylpentanoic acid
CID 65260015
1-bromo-2-(3-chloropropoxy)benzene
CID 22048648
1-[2-(3,3-dimethylbutoxy)phenyl]ethanamine
CID 61481627
N-[[2-(3,3-dimethylbutoxy)phenyl]methyl]-2-methylpropan-2-amine
CID 63486343
1-bromo-2-(4-phenoxybutoxy)benzene
CID 54285155
1-bromo-2-(3-phenoxypropoxy)benzene
CID 60665314
1-chloro-2-(chloromethyl)-3-(3,3-dimethylbutoxy)benzene
CID 114320774
1-(3,3-dimethylbutoxy)-2-nitrobenzene
CID 112827923
4-(2-bromophenoxy)butyl-methylazanium
CID 7454617
1-bromo-2-[2-(4-ethoxyphenoxy)ethoxy]benzene
CID 2288878

Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-(3,3-dimethylbutoxy)benzene?
The IUPAC name of 1-bromo-2-(3,3-dimethylbutoxy)benzene (CID 63530273) is 1-bromo-2-(3,3-dimethylbutoxy)benzene.
What is the SMILES notation for 1-bromo-2-(3,3-dimethylbutoxy)benzene?
The canonical SMILES for 1-bromo-2-(3,3-dimethylbutoxy)benzene is CC(C)(C)CCOc1ccccc1Br.
What is the InChIKey of 1-bromo-2-(3,3-dimethylbutoxy)benzene?
The InChIKey is XLNGUEJNKRORRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrO/c1-12(2,3)8-9-14-11-7-5-4-6-10(11)13/h4-7H,8-9H2,1-3H3.
What are the key properties of 1-bromo-2-(3,3-dimethylbutoxy)benzene?
1-bromo-2-(3,3-dimethylbutoxy)benzene has a molecular weight of 257.17 g/mol, XLogP of 4.26, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-(3,3-dimethylbutoxy)benzene is sourced from PubChem (CID 63530273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).