2-(4-bromobutan-2-yl)-4-tert-butyl-1-ethylbenzene

C16H25Br — CID 83927529

IUPAC2-(4-bromobutan-2-yl)-4-tert-butyl-1-ethylbenzene
SMILESCCc1ccc(C(C)(C)C)cc1C(C)CCBr
InChIInChI=1S/C16H25Br/c1-6-13-7-8-14(16(3,4)5)11-15(13)12(2)9-10-17/h7-8,11-12H,6,9-10H2,1-5H3
InChIKeyMRFKMVYZLRSKGO-UHFFFAOYSA-N
MW297.28 g/mol
LogP5.43
Rot. Bonds4

About 2-(4-bromobutan-2-yl)-4-tert-butyl-1-ethylbenzene

2-(4-bromobutan-2-yl)-4-tert-butyl-1-ethylbenzene (PubChem CID 83927529) has the molecular formula C16H25Br and a molecular weight of 297.28 g/mol. Its IUPAC name is 2-(4-bromobutan-2-yl)-4-tert-butyl-1-ethylbenzene.

Molecular Properties

Compound Name2-(4-bromobutan-2-yl)-4-tert-butyl-1-ethylbenzene
PubChem CID83927529
Molecular FormulaC16H25Br
Molecular Weight297.28 g/mol
Exact Mass296.11
IUPAC Name2-(4-bromobutan-2-yl)-4-tert-butyl-1-ethylbenzene
SMILESCCc1ccc(C(C)(C)C)cc1C(C)CCBr
InChIInChI=1S/C16H25Br/c1-6-13-7-8-14(16(3,4)5)11-15(13)12(2)9-10-17/h7-8,11-12H,6,9-10H2,1-5H3
InChIKeyMRFKMVYZLRSKGO-UHFFFAOYSA-N
XLogP5.43
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500297.28
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(5-tert-butyl-2-ethylphenyl)propyl]-3-ethyloxirane
CID 83927621
4-tert-butyl-1-ethyl-2-[(Z)-hex-4-en-2-yl]benzene
CID 83927610
2-[2-(5-tert-butyl-2-ethylphenyl)propyl]propane-1,3-diamine
CID 83927537
6-(5-tert-butyl-2-ethylphenyl)heptane-3,4-diol
CID 83927642
2-(3-bromopropyl)-4-tert-butyl-1-ethylbenzene
CID 83927526
3-(5-tert-butyl-2-ethylphenyl)-3-(dimethylamino)-2-methylpropan-1-ol
CID 83927558
1-(4-bromobutan-2-yl)-2-ethyl-4-methoxybenzene
CID 83941514
4-tert-butyl-1-ethyl-2-hex-5-yn-3-ylbenzene
CID 83927601
3-(5-tert-butyl-2-ethylphenyl)-2-methyl-3-pyrrolidin-1-ylpropan-1-ol
CID 83927557
4-tert-butyl-1-ethenyl-2-pentan-2-ylbenzene
CID 144814038
4-tert-butyl-2-(4-chlorobutan-2-yl)-1-methylbenzene
CID 82084225
2-[2-(5-tert-butyl-2-ethylphenyl)ethyl]propane-1,3-diamine
CID 83927536

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromobutan-2-yl)-4-tert-butyl-1-ethylbenzene?
The IUPAC name of 2-(4-bromobutan-2-yl)-4-tert-butyl-1-ethylbenzene (CID 83927529) is 2-(4-bromobutan-2-yl)-4-tert-butyl-1-ethylbenzene.
What is the SMILES notation for 2-(4-bromobutan-2-yl)-4-tert-butyl-1-ethylbenzene?
The canonical SMILES for 2-(4-bromobutan-2-yl)-4-tert-butyl-1-ethylbenzene is CCc1ccc(C(C)(C)C)cc1C(C)CCBr.
What is the InChIKey of 2-(4-bromobutan-2-yl)-4-tert-butyl-1-ethylbenzene?
The InChIKey is MRFKMVYZLRSKGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25Br/c1-6-13-7-8-14(16(3,4)5)11-15(13)12(2)9-10-17/h7-8,11-12H,6,9-10H2,1-5H3.
What are the key properties of 2-(4-bromobutan-2-yl)-4-tert-butyl-1-ethylbenzene?
2-(4-bromobutan-2-yl)-4-tert-butyl-1-ethylbenzene has a molecular weight of 297.28 g/mol, XLogP of 5.43, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromobutan-2-yl)-4-tert-butyl-1-ethylbenzene is sourced from PubChem (CID 83927529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).