4-bromo-2-[2-(bromomethyl)-3-methylbutoxy]-1-methylbenzene

C13H18Br2O — CID 107283654

IUPAC4-bromo-2-[2-(bromomethyl)-3-methylbutoxy]-1-methylbenzene
SMILESCc1ccc(Br)cc1OCC(CBr)C(C)C
InChIInChI=1S/C13H18Br2O/c1-9(2)11(7-14)8-16-13-6-12(15)5-4-10(13)3/h4-6,9,11H,7-8H2,1-3H3
InChIKeyJXNXSRFYQFIMQN-UHFFFAOYSA-N
MW350.09 g/mol
LogP4.80
Rot. Bonds5

About 4-bromo-2-[2-(bromomethyl)-3-methylbutoxy]-1-methylbenzene

4-bromo-2-[2-(bromomethyl)-3-methylbutoxy]-1-methylbenzene (PubChem CID 107283654) has the molecular formula C13H18Br2O and a molecular weight of 350.09 g/mol. Its IUPAC name is 4-bromo-2-[2-(bromomethyl)-3-methylbutoxy]-1-methylbenzene.

Molecular Properties

Compound Name4-bromo-2-[2-(bromomethyl)-3-methylbutoxy]-1-methylbenzene
PubChem CID107283654
Molecular FormulaC13H18Br2O
Molecular Weight350.09 g/mol
Exact Mass347.97
IUPAC Name4-bromo-2-[2-(bromomethyl)-3-methylbutoxy]-1-methylbenzene
SMILESCc1ccc(Br)cc1OCC(CBr)C(C)C
InChIInChI=1S/C13H18Br2O/c1-9(2)11(7-14)8-16-13-6-12(15)5-4-10(13)3/h4-6,9,11H,7-8H2,1-3H3
InChIKeyJXNXSRFYQFIMQN-UHFFFAOYSA-N
XLogP4.80
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.09
LogP ≤ 54.80
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

4-bromo-2-[2-(bromomethyl)-3-methylbutoxy]-1-chlorobenzene
CID 65011888
4-bromo-1-methyl-2-(2-methylbutoxy)benzene
CID 107283947
3-(5-bromo-2-methylphenoxy)-N,2-dimethylpropan-1-amine
CID 107285213
3-(5-bromo-2-methylphenoxy)-2-methylpropane-1-sulfonamide
CID 107286864
4-bromo-1-(3-bromo-2-methylpropoxy)-2-methylbenzene
CID 64995954
2-[2-(bromomethyl)-3-methylbutoxy]-1-chloro-4-methylbenzene
CID 65012174
1-(5-bromo-2-methylphenoxy)-3-(propan-2-ylamino)propan-2-ol
CID 107283636
1-[2-(bromomethyl)-3-methylbutoxy]-2,5-dimethyl-4-nitrobenzene
CID 65011716
1-[2-(bromomethyl)-3-methylbutoxy]-2-ethoxybenzene
CID 65011814
2-[2-(bromomethyl)-3-methylbutoxy]-1,4-difluorobenzene
CID 65011718
4-bromo-2-methyl-1-(2-methylpropoxy)benzene
CID 63529292
4-bromo-2-(2-chloroethoxy)-1-methylbenzene
CID 107283647

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[2-(bromomethyl)-3-methylbutoxy]-1-methylbenzene?
The IUPAC name of 4-bromo-2-[2-(bromomethyl)-3-methylbutoxy]-1-methylbenzene (CID 107283654) is 4-bromo-2-[2-(bromomethyl)-3-methylbutoxy]-1-methylbenzene.
What is the SMILES notation for 4-bromo-2-[2-(bromomethyl)-3-methylbutoxy]-1-methylbenzene?
The canonical SMILES for 4-bromo-2-[2-(bromomethyl)-3-methylbutoxy]-1-methylbenzene is Cc1ccc(Br)cc1OCC(CBr)C(C)C.
What is the InChIKey of 4-bromo-2-[2-(bromomethyl)-3-methylbutoxy]-1-methylbenzene?
The InChIKey is JXNXSRFYQFIMQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18Br2O/c1-9(2)11(7-14)8-16-13-6-12(15)5-4-10(13)3/h4-6,9,11H,7-8H2,1-3H3.
What are the key properties of 4-bromo-2-[2-(bromomethyl)-3-methylbutoxy]-1-methylbenzene?
4-bromo-2-[2-(bromomethyl)-3-methylbutoxy]-1-methylbenzene has a molecular weight of 350.09 g/mol, XLogP of 4.80, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[2-(bromomethyl)-3-methylbutoxy]-1-methylbenzene is sourced from PubChem (CID 107283654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).