1-bromo-4-[2-(bromomethyl)-2-ethylbutoxy]benzene

C13H18Br2O — CID 64998409

IUPAC1-bromo-4-[2-(bromomethyl)-2-ethylbutoxy]benzene
SMILESCCC(CC)(CBr)COc1ccc(Br)cc1
InChIInChI=1S/C13H18Br2O/c1-3-13(4-2,9-14)10-16-12-7-5-11(15)6-8-12/h5-8H,3-4,9-10H2,1-2H3
InChIKeyOEXNTOTUOYFFHC-UHFFFAOYSA-N
MW350.09 g/mol
LogP5.03
Rot. Bonds6

About 1-bromo-4-[2-(bromomethyl)-2-ethylbutoxy]benzene

1-bromo-4-[2-(bromomethyl)-2-ethylbutoxy]benzene (PubChem CID 64998409) has the molecular formula C13H18Br2O and a molecular weight of 350.09 g/mol. Its IUPAC name is 1-bromo-4-[2-(bromomethyl)-2-ethylbutoxy]benzene.

Molecular Properties

Compound Name1-bromo-4-[2-(bromomethyl)-2-ethylbutoxy]benzene
PubChem CID64998409
Molecular FormulaC13H18Br2O
Molecular Weight350.09 g/mol
Exact Mass347.97
IUPAC Name1-bromo-4-[2-(bromomethyl)-2-ethylbutoxy]benzene
SMILESCCC(CC)(CBr)COc1ccc(Br)cc1
InChIInChI=1S/C13H18Br2O/c1-3-13(4-2,9-14)10-16-12-7-5-11(15)6-8-12/h5-8H,3-4,9-10H2,1-2H3
InChIKeyOEXNTOTUOYFFHC-UHFFFAOYSA-N
XLogP5.03
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.09
LogP ≤ 55.03
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

1-[2-(bromomethyl)-2-ethylbutoxy]-4-ethoxybenzene
CID 64998942
2-[4-[2-(bromomethyl)-2-ethylbutoxy]phenyl]acetonitrile
CID 64999046
4-[2-(bromomethyl)-2-ethylbutoxy]benzamide
CID 64998999
1-[4-[2-(bromomethyl)-2-ethylbutoxy]phenyl]propan-2-one
CID 113322922
3-[2-(bromomethyl)-2-ethylbutoxy]benzonitrile
CID 64998411
1-[2-(bromomethyl)-2-ethylbutoxy]-3-ethylbenzene
CID 64998790
1-(4-bromophenoxy)-2-methylpropan-2-ol
CID 21186342
4-(4-bromophenoxy)-2,2-diethylbutan-1-amine
CID 55106538
4-(4-bromophenoxy)-N-tert-butyl-2,2-diethylbutan-1-amine
CID 63507256
1-[2-(bromomethyl)-2-propylpentoxy]-4-butan-2-ylbenzene
CID 107664467
2-(aminomethyl)-4-(4-bromophenoxy)-2-ethylbutan-1-ol
CID 106508332
2-[(4-ethoxyphenoxy)methyl]-2-ethylbutane-1-sulfonamide
CID 65003642

Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-[2-(bromomethyl)-2-ethylbutoxy]benzene?
The IUPAC name of 1-bromo-4-[2-(bromomethyl)-2-ethylbutoxy]benzene (CID 64998409) is 1-bromo-4-[2-(bromomethyl)-2-ethylbutoxy]benzene.
What is the SMILES notation for 1-bromo-4-[2-(bromomethyl)-2-ethylbutoxy]benzene?
The canonical SMILES for 1-bromo-4-[2-(bromomethyl)-2-ethylbutoxy]benzene is CCC(CC)(CBr)COc1ccc(Br)cc1.
What is the InChIKey of 1-bromo-4-[2-(bromomethyl)-2-ethylbutoxy]benzene?
The InChIKey is OEXNTOTUOYFFHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18Br2O/c1-3-13(4-2,9-14)10-16-12-7-5-11(15)6-8-12/h5-8H,3-4,9-10H2,1-2H3.
What are the key properties of 1-bromo-4-[2-(bromomethyl)-2-ethylbutoxy]benzene?
1-bromo-4-[2-(bromomethyl)-2-ethylbutoxy]benzene has a molecular weight of 350.09 g/mol, XLogP of 5.03, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-[2-(bromomethyl)-2-ethylbutoxy]benzene is sourced from PubChem (CID 64998409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).