1-[1-bromo-2-(bromomethyl)-4-(3-methoxypropoxy)butan-2-yl]-3-methylbenzene

C16H24Br2O2 — CID 103185131

IUPAC1-[1-bromo-2-(bromomethyl)-4-(3-methoxypropoxy)butan-2-yl]-3-methylbenzene
SMILESCOCCCOCCC(CBr)(CBr)c1cccc(C)c1
InChIInChI=1S/C16H24Br2O2/c1-14-5-3-6-15(11-14)16(12-17,13-18)7-10-20-9-4-8-19-2/h3,5-6,11H,4,7-10,12-13H2,1-2H3
InChIKeyFAPSSSGUVDXWHY-UHFFFAOYSA-N
MW408.17 g/mol
LogP4.47
Rot. Bonds10

About 1-[1-bromo-2-(bromomethyl)-4-(3-methoxypropoxy)butan-2-yl]-3-methylbenzene

1-[1-bromo-2-(bromomethyl)-4-(3-methoxypropoxy)butan-2-yl]-3-methylbenzene (PubChem CID 103185131) has the molecular formula C16H24Br2O2 and a molecular weight of 408.17 g/mol. Its IUPAC name is 1-[1-bromo-2-(bromomethyl)-4-(3-methoxypropoxy)butan-2-yl]-3-methylbenzene.

Molecular Properties

Compound Name1-[1-bromo-2-(bromomethyl)-4-(3-methoxypropoxy)butan-2-yl]-3-methylbenzene
PubChem CID103185131
Molecular FormulaC16H24Br2O2
Molecular Weight408.17 g/mol
Exact Mass406.01
IUPAC Name1-[1-bromo-2-(bromomethyl)-4-(3-methoxypropoxy)butan-2-yl]-3-methylbenzene
SMILESCOCCCOCCC(CBr)(CBr)c1cccc(C)c1
InChIInChI=1S/C16H24Br2O2/c1-14-5-3-6-15(11-14)16(12-17,13-18)7-10-20-9-4-8-19-2/h3,5-6,11H,4,7-10,12-13H2,1-2H3
InChIKeyFAPSSSGUVDXWHY-UHFFFAOYSA-N
XLogP4.47
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.17
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[(6-Bromohexyl)oxy]butyl]benzene
CID 11012439
1-(Bromomethyl)-3-(3-methoxypropyl)benzene
CID 59382337
4-(Bromomethyl)-2-(4-methoxybutyl)-1-methylbenzene
CID 59382369
3-((6-(4-Bromophenyl)hexyloxy)methyl)-3-ethyloxetane
CID 59207301
4-(3-Difluoromethoxy-1,1-dimethylpropyl)benzyl bromide
CID 86672283
2-[(1S,2S,3S)-2-bromo-1-ethyl-3-(methoxymethyl)cyclobutyl]ethylbenzene
CID 134967931
(2R,4R,6S)-4-bromo-2-(2-methoxy-2-methylpropyl)-6-(2-phenylethyl)oxane
CID 135013407
1-[2-(Bromomethyl)-5-(2,2,2-trifluoroethoxy)pentyl]-3-methylbenzene
CID 66041306
3-(Bromomethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]oxane
CID 66042663
[3-(Bromomethyl)-6-(2,2,2-trifluoroethoxy)hexan-3-yl]benzene
CID 66048506
[3-(Bromomethyl)-1-(2,2,2-trifluoroethoxy)pentan-3-yl]benzene
CID 66050691
1-[1-Bromo-5-(2,2,2-trifluoroethoxy)pentan-2-yl]-3-methylbenzene
CID 79422526

Frequently Asked Questions

What is the IUPAC name of 1-[1-bromo-2-(bromomethyl)-4-(3-methoxypropoxy)butan-2-yl]-3-methylbenzene?
The IUPAC name of 1-[1-bromo-2-(bromomethyl)-4-(3-methoxypropoxy)butan-2-yl]-3-methylbenzene (CID 103185131) is 1-[1-bromo-2-(bromomethyl)-4-(3-methoxypropoxy)butan-2-yl]-3-methylbenzene.
What is the SMILES notation for 1-[1-bromo-2-(bromomethyl)-4-(3-methoxypropoxy)butan-2-yl]-3-methylbenzene?
The canonical SMILES for 1-[1-bromo-2-(bromomethyl)-4-(3-methoxypropoxy)butan-2-yl]-3-methylbenzene is COCCCOCCC(CBr)(CBr)c1cccc(C)c1.
What is the InChIKey of 1-[1-bromo-2-(bromomethyl)-4-(3-methoxypropoxy)butan-2-yl]-3-methylbenzene?
The InChIKey is FAPSSSGUVDXWHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24Br2O2/c1-14-5-3-6-15(11-14)16(12-17,13-18)7-10-20-9-4-8-19-2/h3,5-6,11H,4,7-10,12-13H2,1-2H3.
What are the key properties of 1-[1-bromo-2-(bromomethyl)-4-(3-methoxypropoxy)butan-2-yl]-3-methylbenzene?
1-[1-bromo-2-(bromomethyl)-4-(3-methoxypropoxy)butan-2-yl]-3-methylbenzene has a molecular weight of 408.17 g/mol, XLogP of 4.47, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-bromo-2-(bromomethyl)-4-(3-methoxypropoxy)butan-2-yl]-3-methylbenzene is sourced from PubChem (CID 103185131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).