1-(3-bromo-2-ethylbutyl)-4-tert-butylbenzene

C16H25Br — CID 63471410

IUPAC1-(3-bromo-2-ethylbutyl)-4-tert-butylbenzene
SMILESCCC(Cc1ccc(C(C)(C)C)cc1)C(C)Br
InChIInChI=1S/C16H25Br/c1-6-14(12(2)17)11-13-7-9-15(10-8-13)16(3,4)5/h7-10,12,14H,6,11H2,1-5H3
InChIKeyPHLRMMAYTOQPSE-UHFFFAOYSA-N
MW297.28 g/mol
LogP5.34
Rot. Bonds4

About 1-(3-bromo-2-ethylbutyl)-4-tert-butylbenzene

1-(3-bromo-2-ethylbutyl)-4-tert-butylbenzene (PubChem CID 63471410) has the molecular formula C16H25Br and a molecular weight of 297.28 g/mol. Its IUPAC name is 1-(3-bromo-2-ethylbutyl)-4-tert-butylbenzene.

Molecular Properties

Compound Name1-(3-bromo-2-ethylbutyl)-4-tert-butylbenzene
PubChem CID63471410
Molecular FormulaC16H25Br
Molecular Weight297.28 g/mol
Exact Mass296.11
IUPAC Name1-(3-bromo-2-ethylbutyl)-4-tert-butylbenzene
SMILESCCC(Cc1ccc(C(C)(C)C)cc1)C(C)Br
InChIInChI=1S/C16H25Br/c1-6-14(12(2)17)11-13-7-9-15(10-8-13)16(3,4)5/h7-10,12,14H,6,11H2,1-5H3
InChIKeyPHLRMMAYTOQPSE-UHFFFAOYSA-N
XLogP5.34
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 ≤ 55.34
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

1-tert-butyl-4-(2-methylbutyl)benzene;ethane
CID 156874515
1-(1-bromo-2-ethylbutyl)-4-tert-butylbenzene
CID 63440017
1-tert-butyl-4-(2,2-diethoxyethyl)benzene
CID 119030887
1-(3-bromo-2-ethylbutyl)-3-fluorobenzene
CID 63471794
2-bromo-1-(4-tert-butylphenyl)butan-1-one
CID 63386110
1-(2-azidopropyl)-4-tert-butylbenzene
CID 122211561
1-tert-butyl-4-ethylbenzene
CID 157359507
tert-butylbenzene;3-ethyl-2-methylpentane
CID 177346689
3-[(4-tert-butylphenyl)methyl]-4-methylpentan-2-amine
CID 63401736
bis(4-tert-butylphenyl)-[4-(2-methylpropyl)phenyl]sulfanium
CID 58260924
1-tert-butyl-4-(2,4,5,5-tetramethylhexyl)benzene
CID 57303246
5-(4-tert-butylphenyl)-4-methylpentan-2-ol
CID 64719679

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-2-ethylbutyl)-4-tert-butylbenzene?
The IUPAC name of 1-(3-bromo-2-ethylbutyl)-4-tert-butylbenzene (CID 63471410) is 1-(3-bromo-2-ethylbutyl)-4-tert-butylbenzene.
What is the SMILES notation for 1-(3-bromo-2-ethylbutyl)-4-tert-butylbenzene?
The canonical SMILES for 1-(3-bromo-2-ethylbutyl)-4-tert-butylbenzene is CCC(Cc1ccc(C(C)(C)C)cc1)C(C)Br.
What is the InChIKey of 1-(3-bromo-2-ethylbutyl)-4-tert-butylbenzene?
The InChIKey is PHLRMMAYTOQPSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25Br/c1-6-14(12(2)17)11-13-7-9-15(10-8-13)16(3,4)5/h7-10,12,14H,6,11H2,1-5H3.
What are the key properties of 1-(3-bromo-2-ethylbutyl)-4-tert-butylbenzene?
1-(3-bromo-2-ethylbutyl)-4-tert-butylbenzene has a molecular weight of 297.28 g/mol, XLogP of 5.34, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-2-ethylbutyl)-4-tert-butylbenzene is sourced from PubChem (CID 63471410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).