2-[2-(bromomethyl)but-1-enyl]-1,3,5-trimethylbenzene

C14H19Br — CID 79323296

IUPAC2-[2-(bromomethyl)but-1-enyl]-1,3,5-trimethylbenzene
SMILESCCC(=Cc1c(C)cc(C)cc1C)CBr
InChIInChI=1S/C14H19Br/c1-5-13(9-15)8-14-11(3)6-10(2)7-12(14)4/h6-8H,5,9H2,1-4H3
InChIKeyJOZOUJUWPSODBK-UHFFFAOYSA-N
MW267.21 g/mol
LogP4.80
Rot. Bonds3

About 2-[2-(bromomethyl)but-1-enyl]-1,3,5-trimethylbenzene

2-[2-(bromomethyl)but-1-enyl]-1,3,5-trimethylbenzene (PubChem CID 79323296) has the molecular formula C14H19Br and a molecular weight of 267.21 g/mol. Its IUPAC name is 2-[2-(bromomethyl)but-1-enyl]-1,3,5-trimethylbenzene.

Molecular Properties

Compound Name2-[2-(bromomethyl)but-1-enyl]-1,3,5-trimethylbenzene
PubChem CID79323296
Molecular FormulaC14H19Br
Molecular Weight267.21 g/mol
Exact Mass266.07
IUPAC Name2-[2-(bromomethyl)but-1-enyl]-1,3,5-trimethylbenzene
SMILESCCC(=Cc1c(C)cc(C)cc1C)CBr
InChIInChI=1S/C14H19Br/c1-5-13(9-15)8-14-11(3)6-10(2)7-12(14)4/h6-8H,5,9H2,1-4H3
InChIKeyJOZOUJUWPSODBK-UHFFFAOYSA-N
XLogP4.80
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.21
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 2-[2-(bromomethyl)but-1-enyl]-1,3,5-trimethylbenzene with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[2-(bromomethyl)but-1-enyl]-1,3,5-trimethylbenzene?
The IUPAC name of 2-[2-(bromomethyl)but-1-enyl]-1,3,5-trimethylbenzene (CID 79323296) is 2-[2-(bromomethyl)but-1-enyl]-1,3,5-trimethylbenzene.
What is the SMILES notation for 2-[2-(bromomethyl)but-1-enyl]-1,3,5-trimethylbenzene?
The canonical SMILES for 2-[2-(bromomethyl)but-1-enyl]-1,3,5-trimethylbenzene is CCC(=Cc1c(C)cc(C)cc1C)CBr.
What is the InChIKey of 2-[2-(bromomethyl)but-1-enyl]-1,3,5-trimethylbenzene?
The InChIKey is JOZOUJUWPSODBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19Br/c1-5-13(9-15)8-14-11(3)6-10(2)7-12(14)4/h6-8H,5,9H2,1-4H3.
What are the key properties of 2-[2-(bromomethyl)but-1-enyl]-1,3,5-trimethylbenzene?
2-[2-(bromomethyl)but-1-enyl]-1,3,5-trimethylbenzene has a molecular weight of 267.21 g/mol, XLogP of 4.80, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(bromomethyl)but-1-enyl]-1,3,5-trimethylbenzene is sourced from PubChem (CID 79323296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).