4-(3-bromopentyl)-1,2-dimethylbenzene

C13H19Br — CID 63472190

IUPAC4-(3-bromopentyl)-1,2-dimethylbenzene
SMILESCCC(Br)CCc1ccc(C)c(C)c1
InChIInChI=1S/C13H19Br/c1-4-13(14)8-7-12-6-5-10(2)11(3)9-12/h5-6,9,13H,4,7-8H2,1-3H3
InChIKeyPJFKPGZPLWUIJP-UHFFFAOYSA-N
MW255.20 g/mol
LogP4.41
Rot. Bonds4

About 4-(3-bromopentyl)-1,2-dimethylbenzene

4-(3-bromopentyl)-1,2-dimethylbenzene (PubChem CID 63472190) has the molecular formula C13H19Br and a molecular weight of 255.20 g/mol. Its IUPAC name is 4-(3-bromopentyl)-1,2-dimethylbenzene.

Molecular Properties

Compound Name4-(3-bromopentyl)-1,2-dimethylbenzene
PubChem CID63472190
Molecular FormulaC13H19Br
Molecular Weight255.20 g/mol
Exact Mass254.07
IUPAC Name4-(3-bromopentyl)-1,2-dimethylbenzene
SMILESCCC(Br)CCc1ccc(C)c(C)c1
InChIInChI=1S/C13H19Br/c1-4-13(14)8-7-12-6-5-10(2)11(3)9-12/h5-6,9,13H,4,7-8H2,1-3H3
InChIKeyPJFKPGZPLWUIJP-UHFFFAOYSA-N
XLogP4.41
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.20
LogP ≤ 54.41
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

4-(2-bromobutyl)-1,2-dimethylbenzene
CID 63542735
1-(3-bromopentyl)-4-chlorobenzene
CID 63470473
(2S)-4-(3,4-dimethylphenyl)butan-2-amine
CID 42077524
4-[2-bromo-4-(4-methoxyphenyl)butyl]-1,2-dimethylbenzene
CID 63544299
6-(3-bromopentyl)-2-methylquinoline
CID 81221482
4-(3,4-dimethylphenyl)butane-1,2-diol
CID 83927957
4-(3-chloro-4-methylpentyl)-1,2-dimethylbenzene
CID 63461673
4-(3-chloro-4,4-dimethylpentyl)-1,2-dimethylbenzene
CID 63460377
4-(2-ethylbutyl)-1,2-dimethylbenzene
CID 91377891
4-[4-(3,4-dimethylphenyl)butan-2-yl]-1,2-dimethylbenzene;ethene
CID 144549568
1-(3,4-dimethylphenyl)heptan-4-amine
CID 64503666
1,2-dimethyl-4-octylbenzene
CID 14044616

Frequently Asked Questions

What is the IUPAC name of 4-(3-bromopentyl)-1,2-dimethylbenzene?
The IUPAC name of 4-(3-bromopentyl)-1,2-dimethylbenzene (CID 63472190) is 4-(3-bromopentyl)-1,2-dimethylbenzene.
What is the SMILES notation for 4-(3-bromopentyl)-1,2-dimethylbenzene?
The canonical SMILES for 4-(3-bromopentyl)-1,2-dimethylbenzene is CCC(Br)CCc1ccc(C)c(C)c1.
What is the InChIKey of 4-(3-bromopentyl)-1,2-dimethylbenzene?
The InChIKey is PJFKPGZPLWUIJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19Br/c1-4-13(14)8-7-12-6-5-10(2)11(3)9-12/h5-6,9,13H,4,7-8H2,1-3H3.
What are the key properties of 4-(3-bromopentyl)-1,2-dimethylbenzene?
4-(3-bromopentyl)-1,2-dimethylbenzene has a molecular weight of 255.20 g/mol, XLogP of 4.41, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromopentyl)-1,2-dimethylbenzene is sourced from PubChem (CID 63472190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).