2-bromo-1-(3-bromo-2-methylpropoxy)-4-methylbenzene

C11H14Br2O — CID 64996070

IUPAC2-bromo-1-(3-bromo-2-methylpropoxy)-4-methylbenzene
SMILESCc1ccc(OCC(C)CBr)c(Br)c1
InChIInChI=1S/C11H14Br2O/c1-8-3-4-11(10(13)5-8)14-7-9(2)6-12/h3-5,9H,6-7H2,1-2H3
InChIKeyIRSGXZIALCFLBQ-UHFFFAOYSA-N
MW322.04 g/mol
LogP4.17
Rot. Bonds4

About 2-bromo-1-(3-bromo-2-methylpropoxy)-4-methylbenzene

2-bromo-1-(3-bromo-2-methylpropoxy)-4-methylbenzene (PubChem CID 64996070) has the molecular formula C11H14Br2O and a molecular weight of 322.04 g/mol. Its IUPAC name is 2-bromo-1-(3-bromo-2-methylpropoxy)-4-methylbenzene.

Molecular Properties

Compound Name2-bromo-1-(3-bromo-2-methylpropoxy)-4-methylbenzene
PubChem CID64996070
Molecular FormulaC11H14Br2O
Molecular Weight322.04 g/mol
Exact Mass319.94
IUPAC Name2-bromo-1-(3-bromo-2-methylpropoxy)-4-methylbenzene
SMILESCc1ccc(OCC(C)CBr)c(Br)c1
InChIInChI=1S/C11H14Br2O/c1-8-3-4-11(10(13)5-8)14-7-9(2)6-12/h3-5,9H,6-7H2,1-2H3
InChIKeyIRSGXZIALCFLBQ-UHFFFAOYSA-N
XLogP4.17
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.04
LogP ≤ 54.17
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

2-bromo-1-ethoxy-4-methylbenzene;ethane
CID 143442482
4-bromo-1-(3-bromo-2-methylpropoxy)-2-methylbenzene
CID 64995954
(2R)-1-amino-3-(2-bromo-4-methylphenoxy)propan-2-ol
CID 28602583
3-(2-bromo-4-methylphenoxy)-2-methylpropanimidamide
CID 43368818
(2S)-1-(2-bromo-4-methylphenoxy)-3-ethoxypropan-2-ol
CID 129402931
2-bromo-4-methyl-1-propoxybenzene
CID 21057754
1-(2-bromo-4-methylphenoxy)-3-(butan-2-ylamino)propan-2-ol
CID 60633111
2-bromo-1-(3-bromo-2,2-dimethylpropoxy)-4-methylbenzene
CID 64995276
2,4-dibromo-1-(2,6-dimethyloctoxy)benzene
CID 139967544
2-bromo-1-(3-methoxypropoxy)-4-methylbenzene
CID 60778653
2-(2-bromo-4-methylphenoxy)-N,N-di(propan-2-yl)acetamide
CID 965418
1-bromo-4-methyl-2-[(2R)-2-(4-methylphenyl)propoxy]benzene
CID 58823800

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-(3-bromo-2-methylpropoxy)-4-methylbenzene?
The IUPAC name of 2-bromo-1-(3-bromo-2-methylpropoxy)-4-methylbenzene (CID 64996070) is 2-bromo-1-(3-bromo-2-methylpropoxy)-4-methylbenzene.
What is the SMILES notation for 2-bromo-1-(3-bromo-2-methylpropoxy)-4-methylbenzene?
The canonical SMILES for 2-bromo-1-(3-bromo-2-methylpropoxy)-4-methylbenzene is Cc1ccc(OCC(C)CBr)c(Br)c1.
What is the InChIKey of 2-bromo-1-(3-bromo-2-methylpropoxy)-4-methylbenzene?
The InChIKey is IRSGXZIALCFLBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14Br2O/c1-8-3-4-11(10(13)5-8)14-7-9(2)6-12/h3-5,9H,6-7H2,1-2H3.
What are the key properties of 2-bromo-1-(3-bromo-2-methylpropoxy)-4-methylbenzene?
2-bromo-1-(3-bromo-2-methylpropoxy)-4-methylbenzene has a molecular weight of 322.04 g/mol, XLogP of 4.17, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-(3-bromo-2-methylpropoxy)-4-methylbenzene is sourced from PubChem (CID 64996070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).