2-[2-bromo-2-(4-tert-butylphenyl)ethyl]-1,4-dimethylbenzene

C20H25Br — CID 63439713

IUPAC2-[2-bromo-2-(4-tert-butylphenyl)ethyl]-1,4-dimethylbenzene
SMILESCc1ccc(C)c(CC(Br)c2ccc(C(C)(C)C)cc2)c1
InChIInChI=1S/C20H25Br/c1-14-6-7-15(2)17(12-14)13-19(21)16-8-10-18(11-9-16)20(3,4)5/h6-12,19H,13H2,1-5H3
InChIKeyHPPRBFXVGMLIEU-UHFFFAOYSA-N
MW345.32 g/mol
LogP6.28
Rot. Bonds3

About 2-[2-bromo-2-(4-tert-butylphenyl)ethyl]-1,4-dimethylbenzene

2-[2-bromo-2-(4-tert-butylphenyl)ethyl]-1,4-dimethylbenzene (PubChem CID 63439713) has the molecular formula C20H25Br and a molecular weight of 345.32 g/mol. Its IUPAC name is 2-[2-bromo-2-(4-tert-butylphenyl)ethyl]-1,4-dimethylbenzene.

Molecular Properties

Compound Name2-[2-bromo-2-(4-tert-butylphenyl)ethyl]-1,4-dimethylbenzene
PubChem CID63439713
Molecular FormulaC20H25Br
Molecular Weight345.32 g/mol
Exact Mass344.11
IUPAC Name2-[2-bromo-2-(4-tert-butylphenyl)ethyl]-1,4-dimethylbenzene
SMILESCc1ccc(C)c(CC(Br)c2ccc(C(C)(C)C)cc2)c1
InChIInChI=1S/C20H25Br/c1-14-6-7-15(2)17(12-14)13-19(21)16-8-10-18(11-9-16)20(3,4)5/h6-12,19H,13H2,1-5H3
InChIKeyHPPRBFXVGMLIEU-UHFFFAOYSA-N
XLogP6.28
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.32
LogP ≤ 56.28
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-bromo-2-(4-methylsulfanylphenyl)ethyl]-1,4-dimethylbenzene
CID 79206222
2-[2-bromo-2-(3-methylphenyl)ethyl]-1,4-dimethylbenzene
CID 63531076
1-[1-bromo-2-(2,5-dimethylphenyl)ethyl]-3-fluoro-5-methylbenzene
CID 113396025
1-(4-tert-butylphenyl)-2-(5-fluoro-2-methylphenyl)ethanamine
CID 105376976
1-(4-tert-butylphenyl)-2-(5-fluoro-2-methylphenyl)ethanol
CID 105372779
3-[1-bromo-2-(2,5-dimethylphenyl)ethyl]-2,4,5-trimethylfuran
CID 65152403
2-(2,5-dimethylphenyl)-1-(4-methylphenyl)ethanol
CID 61481687
2-[(4-tert-butylphenoxy)methyl]-1,4-dimethylbenzene
CID 60627982
3-(2,5-dimethylphenyl)-2-(4-methylphenyl)propanoic acid
CID 79435899
1-[1-bromo-2-(2,5-dimethylphenyl)ethyl]-2,4-difluorobenzene
CID 55219697
2-[2-(4-bromophenyl)-2-chloroethyl]-1,4-dimethylbenzene
CID 55219227
2-bromo-1-[1-bromo-2-(2,5-dimethylphenyl)ethyl]-4-chlorobenzene
CID 107993440

Frequently Asked Questions

What is the IUPAC name of 2-[2-bromo-2-(4-tert-butylphenyl)ethyl]-1,4-dimethylbenzene?
The IUPAC name of 2-[2-bromo-2-(4-tert-butylphenyl)ethyl]-1,4-dimethylbenzene (CID 63439713) is 2-[2-bromo-2-(4-tert-butylphenyl)ethyl]-1,4-dimethylbenzene.
What is the SMILES notation for 2-[2-bromo-2-(4-tert-butylphenyl)ethyl]-1,4-dimethylbenzene?
The canonical SMILES for 2-[2-bromo-2-(4-tert-butylphenyl)ethyl]-1,4-dimethylbenzene is Cc1ccc(C)c(CC(Br)c2ccc(C(C)(C)C)cc2)c1.
What is the InChIKey of 2-[2-bromo-2-(4-tert-butylphenyl)ethyl]-1,4-dimethylbenzene?
The InChIKey is HPPRBFXVGMLIEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25Br/c1-14-6-7-15(2)17(12-14)13-19(21)16-8-10-18(11-9-16)20(3,4)5/h6-12,19H,13H2,1-5H3.
What are the key properties of 2-[2-bromo-2-(4-tert-butylphenyl)ethyl]-1,4-dimethylbenzene?
2-[2-bromo-2-(4-tert-butylphenyl)ethyl]-1,4-dimethylbenzene has a molecular weight of 345.32 g/mol, XLogP of 6.28, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-bromo-2-(4-tert-butylphenyl)ethyl]-1,4-dimethylbenzene is sourced from PubChem (CID 63439713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).