1-bromo-2-[2-(bromomethyl)-2-ethylhexyl]-4-methoxybenzene

C16H24Br2O — CID 66048487

IUPAC1-bromo-2-[2-(bromomethyl)-2-ethylhexyl]-4-methoxybenzene
SMILESCCCCC(CC)(CBr)Cc1cc(OC)ccc1Br
InChIInChI=1S/C16H24Br2O/c1-4-6-9-16(5-2,12-17)11-13-10-14(19-3)7-8-15(13)18/h7-8,10H,4-6,9,11-12H2,1-3H3
InChIKeyHTIVJBRTDFPZDC-UHFFFAOYSA-N
MW392.18 g/mol
LogP5.98
Rot. Bonds8

About 1-bromo-2-[2-(bromomethyl)-2-ethylhexyl]-4-methoxybenzene

1-bromo-2-[2-(bromomethyl)-2-ethylhexyl]-4-methoxybenzene (PubChem CID 66048487) has the molecular formula C16H24Br2O and a molecular weight of 392.18 g/mol. Its IUPAC name is 1-bromo-2-[2-(bromomethyl)-2-ethylhexyl]-4-methoxybenzene.

Molecular Properties

Compound Name1-bromo-2-[2-(bromomethyl)-2-ethylhexyl]-4-methoxybenzene
PubChem CID66048487
Molecular FormulaC16H24Br2O
Molecular Weight392.18 g/mol
Exact Mass390.02
IUPAC Name1-bromo-2-[2-(bromomethyl)-2-ethylhexyl]-4-methoxybenzene
SMILESCCCCC(CC)(CBr)Cc1cc(OC)ccc1Br
InChIInChI=1S/C16H24Br2O/c1-4-6-9-16(5-2,12-17)11-13-10-14(19-3)7-8-15(13)18/h7-8,10H,4-6,9,11-12H2,1-3H3
InChIKeyHTIVJBRTDFPZDC-UHFFFAOYSA-N
XLogP5.98
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.18
LogP ≤ 55.98
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

2-[(2-bromo-5-methoxyphenyl)methyl]-N,2-diethylhexan-1-amine
CID 65327025
3-[(2-bromo-5-methoxyphenyl)methyl]heptan-3-amine
CID 65330931
2-[(2-bromo-5-methoxyphenyl)methyl]-2-ethylbutan-1-ol
CID 66060635
3-[(2-bromo-5-methoxyphenyl)methyl]pentan-3-ol
CID 65327602
1-[3-(bromomethyl)-3-ethylheptoxy]-4-methoxybenzene
CID 66049145
2-[(2-bromo-5-methoxyphenyl)methyl]-2-(2-methylpropyl)propane-1,3-diol
CID 79450805
2-[(2-bromo-5-methoxyphenyl)methyl]-2-methylbutan-1-ol
CID 66057917
1-bromo-2-[2-(bromomethyl)-2-ethylbutyl]-4-fluorobenzene
CID 66050911
2-[(2-bromo-5-methoxyphenyl)methyl]-2-methylbutanoic acid
CID 65322994
1-[2-(bromomethyl)-2-ethylhexyl]-4-(trifluoromethoxy)benzene
CID 66049793
3-(2-bromo-5-methoxyphenyl)-2,2-dimethylpropanenitrile
CID 65379304
1-(2-bromo-5-methoxyphenyl)octan-4-one
CID 11255432

Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-[2-(bromomethyl)-2-ethylhexyl]-4-methoxybenzene?
The IUPAC name of 1-bromo-2-[2-(bromomethyl)-2-ethylhexyl]-4-methoxybenzene (CID 66048487) is 1-bromo-2-[2-(bromomethyl)-2-ethylhexyl]-4-methoxybenzene.
What is the SMILES notation for 1-bromo-2-[2-(bromomethyl)-2-ethylhexyl]-4-methoxybenzene?
The canonical SMILES for 1-bromo-2-[2-(bromomethyl)-2-ethylhexyl]-4-methoxybenzene is CCCCC(CC)(CBr)Cc1cc(OC)ccc1Br.
What is the InChIKey of 1-bromo-2-[2-(bromomethyl)-2-ethylhexyl]-4-methoxybenzene?
The InChIKey is HTIVJBRTDFPZDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24Br2O/c1-4-6-9-16(5-2,12-17)11-13-10-14(19-3)7-8-15(13)18/h7-8,10H,4-6,9,11-12H2,1-3H3.
What are the key properties of 1-bromo-2-[2-(bromomethyl)-2-ethylhexyl]-4-methoxybenzene?
1-bromo-2-[2-(bromomethyl)-2-ethylhexyl]-4-methoxybenzene has a molecular weight of 392.18 g/mol, XLogP of 5.98, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-[2-(bromomethyl)-2-ethylhexyl]-4-methoxybenzene is sourced from PubChem (CID 66048487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).