1-[2-(chloromethyl)-2-methylbut-3-enyl]-2-methylbenzene

C13H17Cl — CID 102642000

IUPAC1-[2-(chloromethyl)-2-methylbut-3-enyl]-2-methylbenzene
SMILESC=CC(C)(CCl)Cc1ccccc1C
InChIInChI=1S/C13H17Cl/c1-4-13(3,10-14)9-12-8-6-5-7-11(12)2/h4-8H,1,9-10H2,2-3H3
InChIKeyBDISZAOGBSRDQY-UHFFFAOYSA-N
MW208.73 g/mol
LogP3.97
Rot. Bonds4

About 1-[2-(chloromethyl)-2-methylbut-3-enyl]-2-methylbenzene

1-[2-(chloromethyl)-2-methylbut-3-enyl]-2-methylbenzene (PubChem CID 102642000) has the molecular formula C13H17Cl and a molecular weight of 208.73 g/mol. Its IUPAC name is 1-[2-(chloromethyl)-2-methylbut-3-enyl]-2-methylbenzene.

Molecular Properties

Compound Name1-[2-(chloromethyl)-2-methylbut-3-enyl]-2-methylbenzene
PubChem CID102642000
Molecular FormulaC13H17Cl
Molecular Weight208.73 g/mol
Exact Mass208.10
IUPAC Name1-[2-(chloromethyl)-2-methylbut-3-enyl]-2-methylbenzene
SMILESC=CC(C)(CCl)Cc1ccccc1C
InChIInChI=1S/C13H17Cl/c1-4-13(3,10-14)9-12-8-6-5-7-11(12)2/h4-8H,1,9-10H2,2-3H3
InChIKeyBDISZAOGBSRDQY-UHFFFAOYSA-N
XLogP3.97
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.73
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 1-[2-(chloromethyl)-2-methylbut-3-enyl]-2-methylbenzene 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

Tert-Butylbenzene
CID 7366
Bis(1-methylethyl)benzene
CID 11345
tert-Amylbenzene
CID 16295
1-Chloro-2-phenylethane
CID 231496
alpha-Chloro-o-xylene
CID 11093
1,2-Bis(chloromethyl)benzene
CID 11919
Chlorodiphenylmethane
CID 7035
4-Methylbenzyl chloride
CID 7722
Neophyl chloride
CID 68191
2,5-Bis(chloromethyl)-p-xylene
CID 80530
Xylylene dichloride
CID 22061591
(3-Chloropropyl)benzene
CID 7706

Frequently Asked Questions

What is the IUPAC name of 1-[2-(chloromethyl)-2-methylbut-3-enyl]-2-methylbenzene?
The IUPAC name of 1-[2-(chloromethyl)-2-methylbut-3-enyl]-2-methylbenzene (CID 102642000) is 1-[2-(chloromethyl)-2-methylbut-3-enyl]-2-methylbenzene.
What is the SMILES notation for 1-[2-(chloromethyl)-2-methylbut-3-enyl]-2-methylbenzene?
The canonical SMILES for 1-[2-(chloromethyl)-2-methylbut-3-enyl]-2-methylbenzene is C=CC(C)(CCl)Cc1ccccc1C.
What is the InChIKey of 1-[2-(chloromethyl)-2-methylbut-3-enyl]-2-methylbenzene?
The InChIKey is BDISZAOGBSRDQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17Cl/c1-4-13(3,10-14)9-12-8-6-5-7-11(12)2/h4-8H,1,9-10H2,2-3H3.
What are the key properties of 1-[2-(chloromethyl)-2-methylbut-3-enyl]-2-methylbenzene?
1-[2-(chloromethyl)-2-methylbut-3-enyl]-2-methylbenzene has a molecular weight of 208.73 g/mol, XLogP of 3.97, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(chloromethyl)-2-methylbut-3-enyl]-2-methylbenzene is sourced from PubChem (CID 102642000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).