2-(1-bromo-2,2-dimethylbutyl)-1,4-dimethylbenzene

C14H21Br — CID 63442120

IUPAC2-(1-bromo-2,2-dimethylbutyl)-1,4-dimethylbenzene
SMILESCCC(C)(C)C(Br)c1cc(C)ccc1C
InChIInChI=1S/C14H21Br/c1-6-14(4,5)13(15)12-9-10(2)7-8-11(12)3/h7-9,13H,6H2,1-5H3
InChIKeyQPSVMFXTXXFZSE-UHFFFAOYSA-N
MW269.23 g/mol
LogP5.18
Rot. Bonds3

About 2-(1-bromo-2,2-dimethylbutyl)-1,4-dimethylbenzene

2-(1-bromo-2,2-dimethylbutyl)-1,4-dimethylbenzene (PubChem CID 63442120) has the molecular formula C14H21Br and a molecular weight of 269.23 g/mol. Its IUPAC name is 2-(1-bromo-2,2-dimethylbutyl)-1,4-dimethylbenzene.

Molecular Properties

Compound Name2-(1-bromo-2,2-dimethylbutyl)-1,4-dimethylbenzene
PubChem CID63442120
Molecular FormulaC14H21Br
Molecular Weight269.23 g/mol
Exact Mass268.08
IUPAC Name2-(1-bromo-2,2-dimethylbutyl)-1,4-dimethylbenzene
SMILESCCC(C)(C)C(Br)c1cc(C)ccc1C
InChIInChI=1S/C14H21Br/c1-6-14(4,5)13(15)12-9-10(2)7-8-11(12)3/h7-9,13H,6H2,1-5H3
InChIKeyQPSVMFXTXXFZSE-UHFFFAOYSA-N
XLogP5.18
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500269.23
LogP ≤ 55.18
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-(1-bromo-2,2-dimethylpropyl)-1,4-dimethylbenzene
CID 63442067
1-(2,5-dimethylphenyl)-2,2-dimethylpropane-1,3-diamine
CID 116933361
bromo-(2,5-dimethylphenyl)methanamine
CID 116947555
1-(2,4-dimethylphenyl)-N,2,2-trimethylbutan-1-amine
CID 62679741
1-(2,5-dimethylphenyl)-2-N,2-N-diethyl-2-methylbutane-1,2-diamine
CID 79069136
1-(2,5-dimethylphenyl)-2-ethoxy-3,3-dimethylbutan-1-amine
CID 116725300
1-(2,5-dimethylphenyl)-2,2-dimethyl-N-propylpropan-1-amine
CID 43496106
2-[chloro-[4-(2-methylbutan-2-yl)phenyl]methyl]-1,4-dimethylbenzene
CID 66258234
1-[bromo-(2,5-dimethylphenyl)methyl]-2,3,4,5,6-pentamethylbenzene
CID 63437609
1-(2,5-dimethylphenyl)-N-methylpropan-1-amine
CID 43483756
4-(2,5-dimethylphenyl)-3,3-dimethyl-4-(methylamino)butanoic acid
CID 116953536
1-(2,5-dimethylphenyl)-N,2,2-trimethylbutane-1,4-diamine
CID 116949958

Frequently Asked Questions

What is the IUPAC name of 2-(1-bromo-2,2-dimethylbutyl)-1,4-dimethylbenzene?
The IUPAC name of 2-(1-bromo-2,2-dimethylbutyl)-1,4-dimethylbenzene (CID 63442120) is 2-(1-bromo-2,2-dimethylbutyl)-1,4-dimethylbenzene.
What is the SMILES notation for 2-(1-bromo-2,2-dimethylbutyl)-1,4-dimethylbenzene?
The canonical SMILES for 2-(1-bromo-2,2-dimethylbutyl)-1,4-dimethylbenzene is CCC(C)(C)C(Br)c1cc(C)ccc1C.
What is the InChIKey of 2-(1-bromo-2,2-dimethylbutyl)-1,4-dimethylbenzene?
The InChIKey is QPSVMFXTXXFZSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21Br/c1-6-14(4,5)13(15)12-9-10(2)7-8-11(12)3/h7-9,13H,6H2,1-5H3.
What are the key properties of 2-(1-bromo-2,2-dimethylbutyl)-1,4-dimethylbenzene?
2-(1-bromo-2,2-dimethylbutyl)-1,4-dimethylbenzene has a molecular weight of 269.23 g/mol, XLogP of 5.18, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-bromo-2,2-dimethylbutyl)-1,4-dimethylbenzene is sourced from PubChem (CID 63442120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).