4-(1-chloro-2-cyclopropylpropyl)-1,2-diethylbenzene

C16H23Cl — CID 83148211

IUPAC4-(1-chloro-2-cyclopropylpropyl)-1,2-diethylbenzene
SMILESCCc1ccc(C(Cl)C(C)C2CC2)cc1CC
InChIInChI=1S/C16H23Cl/c1-4-12-6-9-15(10-13(12)5-2)16(17)11(3)14-7-8-14/h6,9-11,14,16H,4-5,7-8H2,1-3H3
InChIKeyTWIRGVHBCLLGGO-UHFFFAOYSA-N
MW250.81 g/mol
LogP5.14
Rot. Bonds5

About 4-(1-chloro-2-cyclopropylpropyl)-1,2-diethylbenzene

4-(1-chloro-2-cyclopropylpropyl)-1,2-diethylbenzene (PubChem CID 83148211) has the molecular formula C16H23Cl and a molecular weight of 250.81 g/mol. Its IUPAC name is 4-(1-chloro-2-cyclopropylpropyl)-1,2-diethylbenzene.

Molecular Properties

Compound Name4-(1-chloro-2-cyclopropylpropyl)-1,2-diethylbenzene
PubChem CID83148211
Molecular FormulaC16H23Cl
Molecular Weight250.81 g/mol
Exact Mass250.15
IUPAC Name4-(1-chloro-2-cyclopropylpropyl)-1,2-diethylbenzene
SMILESCCc1ccc(C(Cl)C(C)C2CC2)cc1CC
InChIInChI=1S/C16H23Cl/c1-4-12-6-9-15(10-13(12)5-2)16(17)11(3)14-7-8-14/h6,9-11,14,16H,4-5,7-8H2,1-3H3
InChIKeyTWIRGVHBCLLGGO-UHFFFAOYSA-N
XLogP5.14
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500250.81
LogP ≤ 55.14
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 4-(1-chloro-2-cyclopropylpropyl)-1,2-diethylbenzene?
The IUPAC name of 4-(1-chloro-2-cyclopropylpropyl)-1,2-diethylbenzene (CID 83148211) is 4-(1-chloro-2-cyclopropylpropyl)-1,2-diethylbenzene.
What is the SMILES notation for 4-(1-chloro-2-cyclopropylpropyl)-1,2-diethylbenzene?
The canonical SMILES for 4-(1-chloro-2-cyclopropylpropyl)-1,2-diethylbenzene is CCc1ccc(C(Cl)C(C)C2CC2)cc1CC.
What is the InChIKey of 4-(1-chloro-2-cyclopropylpropyl)-1,2-diethylbenzene?
The InChIKey is TWIRGVHBCLLGGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23Cl/c1-4-12-6-9-15(10-13(12)5-2)16(17)11(3)14-7-8-14/h6,9-11,14,16H,4-5,7-8H2,1-3H3.
What are the key properties of 4-(1-chloro-2-cyclopropylpropyl)-1,2-diethylbenzene?
4-(1-chloro-2-cyclopropylpropyl)-1,2-diethylbenzene has a molecular weight of 250.81 g/mol, XLogP of 5.14, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-chloro-2-cyclopropylpropyl)-1,2-diethylbenzene is sourced from PubChem (CID 83148211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).