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

C12H17Br — CID 79019482

IUPAC1-(1-bromopentan-2-yl)-4-methylbenzene
SMILESCCCC(CBr)c1ccc(C)cc1
InChIInChI=1S/C12H17Br/c1-3-4-12(9-13)11-7-5-10(2)6-8-11/h5-8,12H,3-4,9H2,1-2H3
InChIKeyDMXFOGCWBQEBQI-UHFFFAOYSA-N
MW241.17 g/mol
LogP4.27
Rot. Bonds4

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

1-(1-bromopentan-2-yl)-4-methylbenzene (PubChem CID 79019482) has the molecular formula C12H17Br and a molecular weight of 241.17 g/mol. Its IUPAC name is 1-(1-bromopentan-2-yl)-4-methylbenzene.

Molecular Properties

Compound Name1-(1-bromopentan-2-yl)-4-methylbenzene
PubChem CID79019482
Molecular FormulaC12H17Br
Molecular Weight241.17 g/mol
Exact Mass240.05
IUPAC Name1-(1-bromopentan-2-yl)-4-methylbenzene
SMILESCCCC(CBr)c1ccc(C)cc1
InChIInChI=1S/C12H17Br/c1-3-4-12(9-13)11-7-5-10(2)6-8-11/h5-8,12H,3-4,9H2,1-2H3
InChIKeyDMXFOGCWBQEBQI-UHFFFAOYSA-N
XLogP4.27
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
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

3-(4-methylphenyl)hexanoic acid
CID 23456891
ethane;1-(4-methylphenyl)butan-1-ol
CID 143727962
1-methyl-4-undecan-6-ylbenzene
CID 54207407
1-[1-bromo-4-(4-methoxyphenoxy)butan-2-yl]-4-methylbenzene
CID 79431541
1-(1-bromohexan-2-yl)-4-fluorobenzene
CID 79435039
1-bromo-4-(1-bromodecan-2-yl)benzene
CID 79434996
1-methyl-4-(5-methyloctan-2-yl)benzene
CID 143286559
1-(1,4-dibromobutan-2-yl)-4-ethylbenzene
CID 23314164
bis[2-(4-methylphenyl)pentyl] hydrogen phosphate
CID 175186586
butane;ethane;1-methyl-4-[1-(4-methylphenyl)ethyl]benzene
CID 142590749
1-(1-chlorohexan-2-yl)-4-methylbenzene
CID 79436846
1-bromo-4-(1-bromo-4-propoxybutan-2-yl)benzene
CID 106459673

Frequently Asked Questions

What is the IUPAC name of 1-(1-bromopentan-2-yl)-4-methylbenzene?
The IUPAC name of 1-(1-bromopentan-2-yl)-4-methylbenzene (CID 79019482) is 1-(1-bromopentan-2-yl)-4-methylbenzene.
What is the SMILES notation for 1-(1-bromopentan-2-yl)-4-methylbenzene?
The canonical SMILES for 1-(1-bromopentan-2-yl)-4-methylbenzene is CCCC(CBr)c1ccc(C)cc1.
What is the InChIKey of 1-(1-bromopentan-2-yl)-4-methylbenzene?
The InChIKey is DMXFOGCWBQEBQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17Br/c1-3-4-12(9-13)11-7-5-10(2)6-8-11/h5-8,12H,3-4,9H2,1-2H3.
What are the key properties of 1-(1-bromopentan-2-yl)-4-methylbenzene?
1-(1-bromopentan-2-yl)-4-methylbenzene has a molecular weight of 241.17 g/mol, XLogP of 4.27, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-bromopentan-2-yl)-4-methylbenzene is sourced from PubChem (CID 79019482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).