2-(bromomethyl)-1,3-diethyl-5-methylbenzene

C12H17Br — CID 66954706

IUPAC2-(bromomethyl)-1,3-diethyl-5-methylbenzene
SMILESCCc1cc(C)cc(CC)c1CBr
InChIInChI=1S/C12H17Br/c1-4-10-6-9(3)7-11(5-2)12(10)8-13/h6-7H,4-5,8H2,1-3H3
InChIKeyDASNJAQPXBGUDI-UHFFFAOYSA-N
MW241.17 g/mol
LogP4.01
Rot. Bonds3

About 2-(bromomethyl)-1,3-diethyl-5-methylbenzene

2-(bromomethyl)-1,3-diethyl-5-methylbenzene (PubChem CID 66954706) has the molecular formula C12H17Br and a molecular weight of 241.17 g/mol. Its IUPAC name is 2-(bromomethyl)-1,3-diethyl-5-methylbenzene.

Molecular Properties

Compound Name2-(bromomethyl)-1,3-diethyl-5-methylbenzene
PubChem CID66954706
Molecular FormulaC12H17Br
Molecular Weight241.17 g/mol
Exact Mass240.05
IUPAC Name2-(bromomethyl)-1,3-diethyl-5-methylbenzene
SMILESCCc1cc(C)cc(CC)c1CBr
InChIInChI=1S/C12H17Br/c1-4-10-6-9(3)7-11(5-2)12(10)8-13/h6-7H,4-5,8H2,1-3H3
InChIKeyDASNJAQPXBGUDI-UHFFFAOYSA-N
XLogP4.01
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 ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 2-(bromomethyl)-1,3-diethyl-5-methylbenzene 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-(bromomethyl)-1,3-diethyl-5-methylbenzene?
The IUPAC name of 2-(bromomethyl)-1,3-diethyl-5-methylbenzene (CID 66954706) is 2-(bromomethyl)-1,3-diethyl-5-methylbenzene.
What is the SMILES notation for 2-(bromomethyl)-1,3-diethyl-5-methylbenzene?
The canonical SMILES for 2-(bromomethyl)-1,3-diethyl-5-methylbenzene is CCc1cc(C)cc(CC)c1CBr.
What is the InChIKey of 2-(bromomethyl)-1,3-diethyl-5-methylbenzene?
The InChIKey is DASNJAQPXBGUDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17Br/c1-4-10-6-9(3)7-11(5-2)12(10)8-13/h6-7H,4-5,8H2,1-3H3.
What are the key properties of 2-(bromomethyl)-1,3-diethyl-5-methylbenzene?
2-(bromomethyl)-1,3-diethyl-5-methylbenzene has a molecular weight of 241.17 g/mol, XLogP of 4.01, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(bromomethyl)-1,3-diethyl-5-methylbenzene is sourced from PubChem (CID 66954706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).