1-(4-bromo-2,2-dimethylpentyl)-4-methylbenzene

C14H21Br — CID 64716858

IUPAC1-(4-bromo-2,2-dimethylpentyl)-4-methylbenzene
SMILESCc1ccc(CC(C)(C)CC(C)Br)cc1
InChIInChI=1S/C14H21Br/c1-11-5-7-13(8-6-11)10-14(3,4)9-12(2)15/h5-8,12H,9-10H2,1-4H3
InChIKeyIETHDJHXBSJGPM-UHFFFAOYSA-N
MW269.23 g/mol
LogP4.74
Rot. Bonds4

About 1-(4-bromo-2,2-dimethylpentyl)-4-methylbenzene

1-(4-bromo-2,2-dimethylpentyl)-4-methylbenzene (PubChem CID 64716858) has the molecular formula C14H21Br and a molecular weight of 269.23 g/mol. Its IUPAC name is 1-(4-bromo-2,2-dimethylpentyl)-4-methylbenzene.

Molecular Properties

Compound Name1-(4-bromo-2,2-dimethylpentyl)-4-methylbenzene
PubChem CID64716858
Molecular FormulaC14H21Br
Molecular Weight269.23 g/mol
Exact Mass268.08
IUPAC Name1-(4-bromo-2,2-dimethylpentyl)-4-methylbenzene
SMILESCc1ccc(CC(C)(C)CC(C)Br)cc1
InChIInChI=1S/C14H21Br/c1-11-5-7-13(8-6-11)10-14(3,4)9-12(2)15/h5-8,12H,9-10H2,1-4H3
InChIKeyIETHDJHXBSJGPM-UHFFFAOYSA-N
XLogP4.74
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.23
LogP ≤ 54.74
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-(4-bromo-2,2-dimethylpentyl)-3-methylbenzene
CID 64715591
2,2-dimethyl-3-(4-methylphenyl)-N-propan-2-ylpropan-1-amine
CID 62724741
1-bromo-3-(4-bromo-2,2-dimethylpentyl)benzene
CID 64718331
4-[2,2-dimethyl-3-(4-methylphenyl)propyl]aniline
CID 170390648
2-(4-bromo-2,2-dimethylpentyl)-1,3-dichlorobenzene
CID 64718339
1-(2,2-dimethylpent-4-enyl)-4-methylbenzene
CID 20825972
N-ethyl-2,2-dimethyl-3-(4-methylphenyl)propan-1-amine
CID 62726135
(5-bromo-3,3-dimethylhexyl)benzene
CID 64718338
2-bromobutane;1-(3-bromobutyl)-4-methylbenzene
CID 160913632
1-(2-methoxy-2-methylpropyl)-4-methylbenzene
CID 158908797
2-methyl-2-[(4-methylphenyl)methyl]propane-1,3-diol
CID 54018916
1-(4-bromo-2,2-dimethylpentyl)-2-chloro-4-fluorobenzene
CID 64717266

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2,2-dimethylpentyl)-4-methylbenzene?
The IUPAC name of 1-(4-bromo-2,2-dimethylpentyl)-4-methylbenzene (CID 64716858) is 1-(4-bromo-2,2-dimethylpentyl)-4-methylbenzene.
What is the SMILES notation for 1-(4-bromo-2,2-dimethylpentyl)-4-methylbenzene?
The canonical SMILES for 1-(4-bromo-2,2-dimethylpentyl)-4-methylbenzene is Cc1ccc(CC(C)(C)CC(C)Br)cc1.
What is the InChIKey of 1-(4-bromo-2,2-dimethylpentyl)-4-methylbenzene?
The InChIKey is IETHDJHXBSJGPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21Br/c1-11-5-7-13(8-6-11)10-14(3,4)9-12(2)15/h5-8,12H,9-10H2,1-4H3.
What are the key properties of 1-(4-bromo-2,2-dimethylpentyl)-4-methylbenzene?
1-(4-bromo-2,2-dimethylpentyl)-4-methylbenzene has a molecular weight of 269.23 g/mol, XLogP of 4.74, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2,2-dimethylpentyl)-4-methylbenzene is sourced from PubChem (CID 64716858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).