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

C16H25BrO — CID 114772161

IUPAC1-[1-bromo-2-[(2-methylpropan-2-yl)oxy]propan-2-yl]-4-propan-2-ylbenzene
SMILESCC(C)c1ccc(C(C)(CBr)OC(C)(C)C)cc1
InChIInChI=1S/C16H25BrO/c1-12(2)13-7-9-14(10-8-13)16(6,11-17)18-15(3,4)5/h7-10,12H,11H2,1-6H3
InChIKeyMABAFXVNBNFGEE-UHFFFAOYSA-N
MW313.28 g/mol
LogP5.24
Rot. Bonds4

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

1-[1-bromo-2-[(2-methylpropan-2-yl)oxy]propan-2-yl]-4-propan-2-ylbenzene (PubChem CID 114772161) has the molecular formula C16H25BrO and a molecular weight of 313.28 g/mol. Its IUPAC name is 1-[1-bromo-2-[(2-methylpropan-2-yl)oxy]propan-2-yl]-4-propan-2-ylbenzene.

Molecular Properties

Compound Name1-[1-bromo-2-[(2-methylpropan-2-yl)oxy]propan-2-yl]-4-propan-2-ylbenzene
PubChem CID114772161
Molecular FormulaC16H25BrO
Molecular Weight313.28 g/mol
Exact Mass312.11
IUPAC Name1-[1-bromo-2-[(2-methylpropan-2-yl)oxy]propan-2-yl]-4-propan-2-ylbenzene
SMILESCC(C)c1ccc(C(C)(CBr)OC(C)(C)C)cc1
InChIInChI=1S/C16H25BrO/c1-12(2)13-7-9-14(10-8-13)16(6,11-17)18-15(3,4)5/h7-10,12H,11H2,1-6H3
InChIKeyMABAFXVNBNFGEE-UHFFFAOYSA-N
XLogP5.24
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500313.28
LogP ≤ 55.24
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-[1-bromo-2-(4-methylpentoxy)propan-2-yl]-4-propan-2-ylbenzene
CID 114773400
1-(4-bromo-2-methylbutan-2-yl)-4-propan-2-ylbenzene
CID 79837730
1-[1-iodo-2-(3-methylbutoxy)propan-2-yl]-4-propan-2-ylbenzene
CID 114772950
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
2-(4-propan-2-ylphenyl)propan-2-ol
CID 18935
2-(4-propan-2-ylphenyl)propan-2-amine;hydrochloride
CID 122163896
1-(1-bromo-2-ethoxypropan-2-yl)-4-chlorobenzene
CID 73333167
2-(4-propan-2-ylphenyl)butan-2-amine
CID 62800595
ethane;2-methyl-2-(4-propan-2-ylphenyl)propanenitrile
CID 143997025
1,2-bis(4-propan-2-ylphenyl)propan-2-yl dihydrogen phosphate
CID 162514643

Frequently Asked Questions

What is the IUPAC name of 1-[1-bromo-2-[(2-methylpropan-2-yl)oxy]propan-2-yl]-4-propan-2-ylbenzene?
The IUPAC name of 1-[1-bromo-2-[(2-methylpropan-2-yl)oxy]propan-2-yl]-4-propan-2-ylbenzene (CID 114772161) is 1-[1-bromo-2-[(2-methylpropan-2-yl)oxy]propan-2-yl]-4-propan-2-ylbenzene.
What is the SMILES notation for 1-[1-bromo-2-[(2-methylpropan-2-yl)oxy]propan-2-yl]-4-propan-2-ylbenzene?
The canonical SMILES for 1-[1-bromo-2-[(2-methylpropan-2-yl)oxy]propan-2-yl]-4-propan-2-ylbenzene is CC(C)c1ccc(C(C)(CBr)OC(C)(C)C)cc1.
What is the InChIKey of 1-[1-bromo-2-[(2-methylpropan-2-yl)oxy]propan-2-yl]-4-propan-2-ylbenzene?
The InChIKey is MABAFXVNBNFGEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25BrO/c1-12(2)13-7-9-14(10-8-13)16(6,11-17)18-15(3,4)5/h7-10,12H,11H2,1-6H3.
What are the key properties of 1-[1-bromo-2-[(2-methylpropan-2-yl)oxy]propan-2-yl]-4-propan-2-ylbenzene?
1-[1-bromo-2-[(2-methylpropan-2-yl)oxy]propan-2-yl]-4-propan-2-ylbenzene has a molecular weight of 313.28 g/mol, XLogP of 5.24, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-bromo-2-[(2-methylpropan-2-yl)oxy]propan-2-yl]-4-propan-2-ylbenzene is sourced from PubChem (CID 114772161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).