1-(4-bromopentan-2-yl)-4-methylbenzene

C12H17Br — CID 64718589

IUPAC1-(4-bromopentan-2-yl)-4-methylbenzene
SMILESCc1ccc(C(C)CC(C)Br)cc1
InChIInChI=1S/C12H17Br/c1-9-4-6-12(7-5-9)10(2)8-11(3)13/h4-7,10-11H,8H2,1-3H3
InChIKeyADJZLEZOOGDBMW-UHFFFAOYSA-N
MW241.17 g/mol
LogP4.27
Rot. Bonds3

About 1-(4-bromopentan-2-yl)-4-methylbenzene

1-(4-bromopentan-2-yl)-4-methylbenzene (PubChem CID 64718589) has the molecular formula C12H17Br and a molecular weight of 241.17 g/mol. Its IUPAC name is 1-(4-bromopentan-2-yl)-4-methylbenzene.

Molecular Properties

Compound Name1-(4-bromopentan-2-yl)-4-methylbenzene
PubChem CID64718589
Molecular FormulaC12H17Br
Molecular Weight241.17 g/mol
Exact Mass240.05
IUPAC Name1-(4-bromopentan-2-yl)-4-methylbenzene
SMILESCc1ccc(C(C)CC(C)Br)cc1
InChIInChI=1S/C12H17Br/c1-9-4-6-12(7-5-9)10(2)8-11(3)13/h4-7,10-11H,8H2,1-3H3
InChIKeyADJZLEZOOGDBMW-UHFFFAOYSA-N
XLogP4.27
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.17
LogP ≤ 54.27
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-bromopentan-2-yl)-4-fluorobenzene
CID 64721249
1-[4,6-bis(4-methylphenyl)heptan-2-yl]-4-methylbenzene
CID 164713773
(2S,4R)-4-(4-methylphenyl)pentan-2-amine
CID 11789769
4-[(2S,4R)-4-(4-methylphenyl)pentan-2-yl]benzonitrile
CID 71129166
2-(4-methylphenyl)octane-4,5-diol
CID 83930905
1-(2-bromo-1-propan-2-yloxyethyl)-4-methylbenzene
CID 62113839
1-[2-bromo-1-[2-bromo-1-(4-methylphenyl)ethoxy]ethyl]-4-methylbenzene
CID 71492886
1-butan-2-yl-4-methylbenzene;molecular hydrogen;propane
CID 144517328
N,N-dimethyl-2-(4-methylphenyl)propan-1-amine
CID 143373779
butane;ethane;1-methyl-4-[1-(4-methylphenyl)ethyl]benzene
CID 142590749
1-(bromomethyl)-4-(4-methylpentan-2-yl)benzene
CID 89159529
(3R)-1-dimethoxyphosphoryl-3-(4-methylphenyl)butan-1-ol
CID 11391621

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromopentan-2-yl)-4-methylbenzene?
The IUPAC name of 1-(4-bromopentan-2-yl)-4-methylbenzene (CID 64718589) is 1-(4-bromopentan-2-yl)-4-methylbenzene.
What is the SMILES notation for 1-(4-bromopentan-2-yl)-4-methylbenzene?
The canonical SMILES for 1-(4-bromopentan-2-yl)-4-methylbenzene is Cc1ccc(C(C)CC(C)Br)cc1.
What is the InChIKey of 1-(4-bromopentan-2-yl)-4-methylbenzene?
The InChIKey is ADJZLEZOOGDBMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17Br/c1-9-4-6-12(7-5-9)10(2)8-11(3)13/h4-7,10-11H,8H2,1-3H3.
What are the key properties of 1-(4-bromopentan-2-yl)-4-methylbenzene?
1-(4-bromopentan-2-yl)-4-methylbenzene has a molecular weight of 241.17 g/mol, XLogP of 4.27, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromopentan-2-yl)-4-methylbenzene is sourced from PubChem (CID 64718589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).