1-[1-bromo-2-(4-methylpentoxy)propan-2-yl]-4-propan-2-ylbenzene

C18H29BrO — CID 114773400

IUPAC1-[1-bromo-2-(4-methylpentoxy)propan-2-yl]-4-propan-2-ylbenzene
SMILESCC(C)CCCOC(C)(CBr)c1ccc(C(C)C)cc1
InChIInChI=1S/C18H29BrO/c1-14(2)7-6-12-20-18(5,13-19)17-10-8-16(9-11-17)15(3)4/h8-11,14-15H,6-7,12-13H2,1-5H3
InChIKeyTYIGMWUUAUTWJA-UHFFFAOYSA-N
MW341.33 g/mol
LogP5.87
Rot. Bonds8

About 1-[1-bromo-2-(4-methylpentoxy)propan-2-yl]-4-propan-2-ylbenzene

1-[1-bromo-2-(4-methylpentoxy)propan-2-yl]-4-propan-2-ylbenzene (PubChem CID 114773400) has the molecular formula C18H29BrO and a molecular weight of 341.33 g/mol. Its IUPAC name is 1-[1-bromo-2-(4-methylpentoxy)propan-2-yl]-4-propan-2-ylbenzene.

Molecular Properties

Compound Name1-[1-bromo-2-(4-methylpentoxy)propan-2-yl]-4-propan-2-ylbenzene
PubChem CID114773400
Molecular FormulaC18H29BrO
Molecular Weight341.33 g/mol
Exact Mass340.14
IUPAC Name1-[1-bromo-2-(4-methylpentoxy)propan-2-yl]-4-propan-2-ylbenzene
SMILESCC(C)CCCOC(C)(CBr)c1ccc(C(C)C)cc1
InChIInChI=1S/C18H29BrO/c1-14(2)7-6-12-20-18(5,13-19)17-10-8-16(9-11-17)15(3)4/h8-11,14-15H,6-7,12-13H2,1-5H3
InChIKeyTYIGMWUUAUTWJA-UHFFFAOYSA-N
XLogP5.87
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.33
LogP ≤ 55.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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-[1-bromo-2-[(2-methylpropan-2-yl)oxy]propan-2-yl]-4-propan-2-ylbenzene
CID 114772161
1-[1-iodo-2-(3-methylbutoxy)propan-2-yl]-4-propan-2-ylbenzene
CID 114772950
[1-bromo-2-(3-methylbutoxy)propan-2-yl]benzene
CID 114772949
1-(1-bromo-2-ethoxypropan-2-yl)-4-chlorobenzene
CID 73333167
1-[2-(2-cyclobutylethoxy)-1-iodopropan-2-yl]-4-propan-2-ylbenzene
CID 106204836
1-(4-methylpentylsulfanyl)-4-propan-2-ylbenzene
CID 22891048
1-(4-bromo-2-methylbutan-2-yl)-4-propan-2-ylbenzene
CID 79837730
1-tert-butyl-4-(4-propan-2-ylphenyl)benzene;ethane
CID 159065709
1-[bromo-(4-tert-butylphenyl)methyl]-4-propan-2-ylbenzene
CID 63439847
1-tert-butyl-4-[chloro-(4-propan-2-ylphenyl)methyl]benzene
CID 63431525
4-methyl-N-[2-(4-propan-2-ylphenoxy)ethyl]pentan-1-amine
CID 63506385
2-(4-propan-2-ylphenyl)propan-2-ol
CID 18935

Frequently Asked Questions

What is the IUPAC name of 1-[1-bromo-2-(4-methylpentoxy)propan-2-yl]-4-propan-2-ylbenzene?
The IUPAC name of 1-[1-bromo-2-(4-methylpentoxy)propan-2-yl]-4-propan-2-ylbenzene (CID 114773400) is 1-[1-bromo-2-(4-methylpentoxy)propan-2-yl]-4-propan-2-ylbenzene.
What is the SMILES notation for 1-[1-bromo-2-(4-methylpentoxy)propan-2-yl]-4-propan-2-ylbenzene?
The canonical SMILES for 1-[1-bromo-2-(4-methylpentoxy)propan-2-yl]-4-propan-2-ylbenzene is CC(C)CCCOC(C)(CBr)c1ccc(C(C)C)cc1.
What is the InChIKey of 1-[1-bromo-2-(4-methylpentoxy)propan-2-yl]-4-propan-2-ylbenzene?
The InChIKey is TYIGMWUUAUTWJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29BrO/c1-14(2)7-6-12-20-18(5,13-19)17-10-8-16(9-11-17)15(3)4/h8-11,14-15H,6-7,12-13H2,1-5H3.
What are the key properties of 1-[1-bromo-2-(4-methylpentoxy)propan-2-yl]-4-propan-2-ylbenzene?
1-[1-bromo-2-(4-methylpentoxy)propan-2-yl]-4-propan-2-ylbenzene has a molecular weight of 341.33 g/mol, XLogP of 5.87, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-bromo-2-(4-methylpentoxy)propan-2-yl]-4-propan-2-ylbenzene is sourced from PubChem (CID 114773400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).