1-[4-[2-(bromomethyl)-2-ethylbutoxy]phenyl]propan-2-one

C16H23BrO2 — CID 113322922

IUPAC1-[4-[2-(bromomethyl)-2-ethylbutoxy]phenyl]propan-2-one
SMILESCCC(CC)(CBr)COc1ccc(CC(C)=O)cc1
InChIInChI=1S/C16H23BrO2/c1-4-16(5-2,11-17)12-19-15-8-6-14(7-9-15)10-13(3)18/h6-9H,4-5,10-12H2,1-3H3
InChIKeyUMDZIEDOCRURHK-UHFFFAOYSA-N
MW327.26 g/mol
LogP4.40
Rot. Bonds8

About 1-[4-[2-(bromomethyl)-2-ethylbutoxy]phenyl]propan-2-one

1-[4-[2-(bromomethyl)-2-ethylbutoxy]phenyl]propan-2-one (PubChem CID 113322922) has the molecular formula C16H23BrO2 and a molecular weight of 327.26 g/mol. Its IUPAC name is 1-[4-[2-(bromomethyl)-2-ethylbutoxy]phenyl]propan-2-one.

Molecular Properties

Compound Name1-[4-[2-(bromomethyl)-2-ethylbutoxy]phenyl]propan-2-one
PubChem CID113322922
Molecular FormulaC16H23BrO2
Molecular Weight327.26 g/mol
Exact Mass326.09
IUPAC Name1-[4-[2-(bromomethyl)-2-ethylbutoxy]phenyl]propan-2-one
SMILESCCC(CC)(CBr)COc1ccc(CC(C)=O)cc1
InChIInChI=1S/C16H23BrO2/c1-4-16(5-2,11-17)12-19-15-8-6-14(7-9-15)10-13(3)18/h6-9H,4-5,10-12H2,1-3H3
InChIKeyUMDZIEDOCRURHK-UHFFFAOYSA-N
XLogP4.40
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.26
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

1-[4-(2-ethyl-2-hydroxybutoxy)phenyl]propan-2-one
CID 114493928
4-[2-(bromomethyl)-2-ethylbutoxy]benzamide
CID 64998999
1-[2-(bromomethyl)-2-ethylbutoxy]-4-ethoxybenzene
CID 64998942
1-bromo-4-[2-(bromomethyl)-2-ethylbutoxy]benzene
CID 64998409
2-[4-[2-(bromomethyl)-2-ethylbutoxy]phenyl]acetonitrile
CID 64999046
1-[4-(ethoxymethoxy)phenyl]propan-2-one
CID 115495404
4-[[4-(2-oxopropyl)phenoxy]methyl]benzoic acid
CID 115493805
1-[4-[(3,5-difluorophenyl)methoxy]phenyl]propan-2-one
CID 105403559
1-[4-[[1-(bromomethyl)cyclobutyl]methoxy]phenyl]propan-2-one
CID 115494528
4-[2-(bromomethyl)-2-propylpentoxy]benzamide
CID 65005743
1-[4-[(4-chlorophenyl)methoxy]phenyl]propan-2-one
CID 13065274
methyl 4-[2-(bromomethyl)-2-propylpentoxy]benzoate
CID 65006433

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(bromomethyl)-2-ethylbutoxy]phenyl]propan-2-one?
The IUPAC name of 1-[4-[2-(bromomethyl)-2-ethylbutoxy]phenyl]propan-2-one (CID 113322922) is 1-[4-[2-(bromomethyl)-2-ethylbutoxy]phenyl]propan-2-one.
What is the SMILES notation for 1-[4-[2-(bromomethyl)-2-ethylbutoxy]phenyl]propan-2-one?
The canonical SMILES for 1-[4-[2-(bromomethyl)-2-ethylbutoxy]phenyl]propan-2-one is CCC(CC)(CBr)COc1ccc(CC(C)=O)cc1.
What is the InChIKey of 1-[4-[2-(bromomethyl)-2-ethylbutoxy]phenyl]propan-2-one?
The InChIKey is UMDZIEDOCRURHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BrO2/c1-4-16(5-2,11-17)12-19-15-8-6-14(7-9-15)10-13(3)18/h6-9H,4-5,10-12H2,1-3H3.
What are the key properties of 1-[4-[2-(bromomethyl)-2-ethylbutoxy]phenyl]propan-2-one?
1-[4-[2-(bromomethyl)-2-ethylbutoxy]phenyl]propan-2-one has a molecular weight of 327.26 g/mol, XLogP of 4.40, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(bromomethyl)-2-ethylbutoxy]phenyl]propan-2-one is sourced from PubChem (CID 113322922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).