1-(2-chloro-3-cyclobutylpropyl)-4-methylbenzene

C14H19Cl — CID 103166498

IUPAC1-(2-chloro-3-cyclobutylpropyl)-4-methylbenzene
SMILESCc1ccc(CC(Cl)CC2CCC2)cc1
InChIInChI=1S/C14H19Cl/c1-11-5-7-13(8-6-11)10-14(15)9-12-3-2-4-12/h5-8,12,14H,2-4,9-10H2,1H3
InChIKeyICLMJODWGNJHOC-UHFFFAOYSA-N
MW222.76 g/mol
LogP4.34
Rot. Bonds4

About 1-(2-chloro-3-cyclobutylpropyl)-4-methylbenzene

1-(2-chloro-3-cyclobutylpropyl)-4-methylbenzene (PubChem CID 103166498) has the molecular formula C14H19Cl and a molecular weight of 222.76 g/mol. Its IUPAC name is 1-(2-chloro-3-cyclobutylpropyl)-4-methylbenzene.

Molecular Properties

Compound Name1-(2-chloro-3-cyclobutylpropyl)-4-methylbenzene
PubChem CID103166498
Molecular FormulaC14H19Cl
Molecular Weight222.76 g/mol
Exact Mass222.12
IUPAC Name1-(2-chloro-3-cyclobutylpropyl)-4-methylbenzene
SMILESCc1ccc(CC(Cl)CC2CCC2)cc1
InChIInChI=1S/C14H19Cl/c1-11-5-7-13(8-6-11)10-14(15)9-12-3-2-4-12/h5-8,12,14H,2-4,9-10H2,1H3
InChIKeyICLMJODWGNJHOC-UHFFFAOYSA-N
XLogP4.34
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.76
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-3-cyclobutylpropyl)-4-methylbenzene?
The IUPAC name of 1-(2-chloro-3-cyclobutylpropyl)-4-methylbenzene (CID 103166498) is 1-(2-chloro-3-cyclobutylpropyl)-4-methylbenzene.
What is the SMILES notation for 1-(2-chloro-3-cyclobutylpropyl)-4-methylbenzene?
The canonical SMILES for 1-(2-chloro-3-cyclobutylpropyl)-4-methylbenzene is Cc1ccc(CC(Cl)CC2CCC2)cc1.
What is the InChIKey of 1-(2-chloro-3-cyclobutylpropyl)-4-methylbenzene?
The InChIKey is ICLMJODWGNJHOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19Cl/c1-11-5-7-13(8-6-11)10-14(15)9-12-3-2-4-12/h5-8,12,14H,2-4,9-10H2,1H3.
What are the key properties of 1-(2-chloro-3-cyclobutylpropyl)-4-methylbenzene?
1-(2-chloro-3-cyclobutylpropyl)-4-methylbenzene has a molecular weight of 222.76 g/mol, XLogP of 4.34, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-3-cyclobutylpropyl)-4-methylbenzene is sourced from PubChem (CID 103166498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).