1-bromo-2-hex-4-yn-2-yl-4,5-dimethylbenzene

C14H17Br — CID 83921906

IUPAC1-bromo-2-hex-4-yn-2-yl-4,5-dimethylbenzene
SMILESCC#CCC(C)c1cc(C)c(C)cc1Br
InChIInChI=1S/C14H17Br/c1-5-6-7-10(2)13-8-11(3)12(4)9-14(13)15/h8-10H,7H2,1-4H3
InChIKeyVLEGGCKAWIVIKI-UHFFFAOYSA-N
MW265.19 g/mol
LogP4.58
Rot. Bonds2

About 1-bromo-2-hex-4-yn-2-yl-4,5-dimethylbenzene

1-bromo-2-hex-4-yn-2-yl-4,5-dimethylbenzene (PubChem CID 83921906) has the molecular formula C14H17Br and a molecular weight of 265.19 g/mol. Its IUPAC name is 1-bromo-2-hex-4-yn-2-yl-4,5-dimethylbenzene.

Molecular Properties

Compound Name1-bromo-2-hex-4-yn-2-yl-4,5-dimethylbenzene
PubChem CID83921906
Molecular FormulaC14H17Br
Molecular Weight265.19 g/mol
Exact Mass264.05
IUPAC Name1-bromo-2-hex-4-yn-2-yl-4,5-dimethylbenzene
SMILESCC#CCC(C)c1cc(C)c(C)cc1Br
InChIInChI=1S/C14H17Br/c1-5-6-7-10(2)13-8-11(3)12(4)9-14(13)15/h8-10H,7H2,1-4H3
InChIKeyVLEGGCKAWIVIKI-UHFFFAOYSA-N
XLogP4.58
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.19
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 1-bromo-2-hex-4-yn-2-yl-4,5-dimethylbenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1,4-dibromo-2-hex-4-yn-2-ylbenzene
CID 83925838
1-bromo-2-hex-4-yn-2-ylbenzene
CID 83924125
6-(2-bromo-4,5-dimethylphenyl)heptane-3,4-diol
CID 83921965
1-chloro-5-hex-4-yn-2-yl-4-methoxy-2-methylbenzene
CID 83937512
2-ethoxy-1-hex-4-yn-2-yl-3,5-dimethylbenzene
CID 83942081
6-(2-bromo-4,5-dimethylphenyl)heptan-3-amine
CID 83921860
2-tert-butyl-4-hex-4-yn-2-yl-1-methylbenzene
CID 83939213
1-(2-bromo-4,5-dimethylphenyl)butan-1-ol
CID 83988264
1-(2-bromo-5-fluorophenyl)pent-3-yn-1-ol
CID 115779984
4-but-2-ynoxy-2-methyl-5-propan-2-ylbenzenesulfonyl chloride
CID 82909797
(2-bromo-4,5-dimethylphenyl)-(4-chlorophenyl)methanol
CID 139494105
1-(2,5-dimethylfuran-3-yl)pent-3-yn-1-amine
CID 115819722

Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-hex-4-yn-2-yl-4,5-dimethylbenzene?
The IUPAC name of 1-bromo-2-hex-4-yn-2-yl-4,5-dimethylbenzene (CID 83921906) is 1-bromo-2-hex-4-yn-2-yl-4,5-dimethylbenzene.
What is the SMILES notation for 1-bromo-2-hex-4-yn-2-yl-4,5-dimethylbenzene?
The canonical SMILES for 1-bromo-2-hex-4-yn-2-yl-4,5-dimethylbenzene is CC#CCC(C)c1cc(C)c(C)cc1Br.
What is the InChIKey of 1-bromo-2-hex-4-yn-2-yl-4,5-dimethylbenzene?
The InChIKey is VLEGGCKAWIVIKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17Br/c1-5-6-7-10(2)13-8-11(3)12(4)9-14(13)15/h8-10H,7H2,1-4H3.
What are the key properties of 1-bromo-2-hex-4-yn-2-yl-4,5-dimethylbenzene?
1-bromo-2-hex-4-yn-2-yl-4,5-dimethylbenzene has a molecular weight of 265.19 g/mol, XLogP of 4.58, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-hex-4-yn-2-yl-4,5-dimethylbenzene is sourced from PubChem (CID 83921906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).