2-[2-(bromomethyl)butoxy]-1,3-dimethylbenzene

C13H19BrO — CID 64995498

IUPAC2-[2-(bromomethyl)butoxy]-1,3-dimethylbenzene
SMILESCCC(CBr)COc1c(C)cccc1C
InChIInChI=1S/C13H19BrO/c1-4-12(8-14)9-15-13-10(2)6-5-7-11(13)3/h5-7,12H,4,8-9H2,1-3H3
InChIKeyDXRQJBQCBPYAHG-UHFFFAOYSA-N
MW271.20 g/mol
LogP4.10
Rot. Bonds5

About 2-[2-(bromomethyl)butoxy]-1,3-dimethylbenzene

2-[2-(bromomethyl)butoxy]-1,3-dimethylbenzene (PubChem CID 64995498) has the molecular formula C13H19BrO and a molecular weight of 271.20 g/mol. Its IUPAC name is 2-[2-(bromomethyl)butoxy]-1,3-dimethylbenzene.

Molecular Properties

Compound Name2-[2-(bromomethyl)butoxy]-1,3-dimethylbenzene
PubChem CID64995498
Molecular FormulaC13H19BrO
Molecular Weight271.20 g/mol
Exact Mass270.06
IUPAC Name2-[2-(bromomethyl)butoxy]-1,3-dimethylbenzene
SMILESCCC(CBr)COc1c(C)cccc1C
InChIInChI=1S/C13H19BrO/c1-4-12(8-14)9-15-13-10(2)6-5-7-11(13)3/h5-7,12H,4,8-9H2,1-3H3
InChIKeyDXRQJBQCBPYAHG-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

ethane;2-ethoxy-1,3-dimethylbenzene
CID 91163284
1-[2-(2-ethylbutoxy)-3-methylphenyl]butan-2-amine
CID 112615535
2-(2,2-diethoxyethoxy)-1,3-dimethylbenzene
CID 13416780
2-[2-(bromomethyl)butoxy]-1-methyl-4-propan-2-ylbenzene
CID 64994983
1-[2-(bromomethyl)butoxy]-2-chlorobenzene
CID 64995502
1-[2-(bromomethyl)butoxy]-2-propoxybenzene
CID 64995150
1-(2,6-dimethylphenoxy)-N-propylbutan-2-amine
CID 62040818
1,3-bis(2-ethylbutoxy)benzene
CID 118415236
2-(2-isocyanopropoxy)-1,3-dimethylbenzene
CID 71319489
1-[2-(bromomethyl)butoxy]-4-tert-butylbenzene
CID 64995324
2-[2-(2-ethylhexoxy)-3-methylphenyl]ethanamine
CID 112614853
1,3-dimethyl-2-propoxybenzene
CID 579040

Frequently Asked Questions

What is the IUPAC name of 2-[2-(bromomethyl)butoxy]-1,3-dimethylbenzene?
The IUPAC name of 2-[2-(bromomethyl)butoxy]-1,3-dimethylbenzene (CID 64995498) is 2-[2-(bromomethyl)butoxy]-1,3-dimethylbenzene.
What is the SMILES notation for 2-[2-(bromomethyl)butoxy]-1,3-dimethylbenzene?
The canonical SMILES for 2-[2-(bromomethyl)butoxy]-1,3-dimethylbenzene is CCC(CBr)COc1c(C)cccc1C.
What is the InChIKey of 2-[2-(bromomethyl)butoxy]-1,3-dimethylbenzene?
The InChIKey is DXRQJBQCBPYAHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrO/c1-4-12(8-14)9-15-13-10(2)6-5-7-11(13)3/h5-7,12H,4,8-9H2,1-3H3.
What are the key properties of 2-[2-(bromomethyl)butoxy]-1,3-dimethylbenzene?
2-[2-(bromomethyl)butoxy]-1,3-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 2-[2-(bromomethyl)butoxy]-1,3-dimethylbenzene is sourced from PubChem (CID 64995498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).