4-[2-(bromomethyl)butoxy]-1,2-dimethylbenzene

C13H19BrO — CID 64994734

IUPAC4-[2-(bromomethyl)butoxy]-1,2-dimethylbenzene
SMILESCCC(CBr)COc1ccc(C)c(C)c1
InChIInChI=1S/C13H19BrO/c1-4-12(8-14)9-15-13-6-5-10(2)11(3)7-13/h5-7,12H,4,8-9H2,1-3H3
InChIKeyYWKSDYYIBUBPPT-UHFFFAOYSA-N
MW271.20 g/mol
LogP4.10
Rot. Bonds5

About 4-[2-(bromomethyl)butoxy]-1,2-dimethylbenzene

4-[2-(bromomethyl)butoxy]-1,2-dimethylbenzene (PubChem CID 64994734) has the molecular formula C13H19BrO and a molecular weight of 271.20 g/mol. Its IUPAC name is 4-[2-(bromomethyl)butoxy]-1,2-dimethylbenzene.

Molecular Properties

Compound Name4-[2-(bromomethyl)butoxy]-1,2-dimethylbenzene
PubChem CID64994734
Molecular FormulaC13H19BrO
Molecular Weight271.20 g/mol
Exact Mass270.06
IUPAC Name4-[2-(bromomethyl)butoxy]-1,2-dimethylbenzene
SMILESCCC(CBr)COc1ccc(C)c(C)c1
InChIInChI=1S/C13H19BrO/c1-4-12(8-14)9-15-13-6-5-10(2)11(3)7-13/h5-7,12H,4,8-9H2,1-3H3
InChIKeyYWKSDYYIBUBPPT-UHFFFAOYSA-N
XLogP4.10
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.20
LogP ≤ 54.10
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-[2-(bromomethyl)butoxy]-1,2-difluorobenzene
CID 64995343
2-bromo-6-[2-(bromomethyl)butoxy]naphthalene
CID 64995269
1-[2-(bromomethyl)butoxy]-4-tert-butylbenzene
CID 64995324
1,2-dimethyl-4-(2-methylpropoxy)benzene
CID 20812254
4-[2-(bromomethyl)butoxy]benzonitrile
CID 64994964
2-[2-(bromomethyl)butoxy]-1-methyl-4-propan-2-ylbenzene
CID 64994983
4-(2,2-dimethoxyethoxy)-1,2-dimethylbenzene
CID 66223394
2-[2-(bromomethyl)butoxy]-1,3-dimethylbenzene
CID 64995498
1-[2-(bromomethyl)butoxy]-4-nitrobenzene
CID 64994794
4-[2-(3,4-dimethylphenoxy)ethoxy]-1,2-dimethylbenzene
CID 2195047
1,2-dimethyl-4-propoxybenzene
CID 23549082
1,3-bis(2-ethylbutoxy)benzene
CID 118415236

Frequently Asked Questions

What is the IUPAC name of 4-[2-(bromomethyl)butoxy]-1,2-dimethylbenzene?
The IUPAC name of 4-[2-(bromomethyl)butoxy]-1,2-dimethylbenzene (CID 64994734) is 4-[2-(bromomethyl)butoxy]-1,2-dimethylbenzene.
What is the SMILES notation for 4-[2-(bromomethyl)butoxy]-1,2-dimethylbenzene?
The canonical SMILES for 4-[2-(bromomethyl)butoxy]-1,2-dimethylbenzene is CCC(CBr)COc1ccc(C)c(C)c1.
What is the InChIKey of 4-[2-(bromomethyl)butoxy]-1,2-dimethylbenzene?
The InChIKey is YWKSDYYIBUBPPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrO/c1-4-12(8-14)9-15-13-6-5-10(2)11(3)7-13/h5-7,12H,4,8-9H2,1-3H3.
What are the key properties of 4-[2-(bromomethyl)butoxy]-1,2-dimethylbenzene?
4-[2-(bromomethyl)butoxy]-1,2-dimethylbenzene has a molecular weight of 271.20 g/mol, XLogP of 4.10, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(bromomethyl)butoxy]-1,2-dimethylbenzene is sourced from PubChem (CID 64994734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).