2-[2-(4-tert-butylcyclohexyl)-2-chloroethyl]-5-methylpyridine

C18H28ClN — CID 66461420

IUPAC2-[2-(4-tert-butylcyclohexyl)-2-chloroethyl]-5-methylpyridine
SMILESCc1ccc(CC(Cl)C2CCC(C(C)(C)C)CC2)nc1
InChIInChI=1S/C18H28ClN/c1-13-5-10-16(20-12-13)11-17(19)14-6-8-15(9-7-14)18(2,3)4/h5,10,12,14-15,17H,6-9,11H2,1-4H3
InChIKeyDDMCCTULPJUEAD-UHFFFAOYSA-N
MW293.88 g/mol
LogP5.39
Rot. Bonds3

About 2-[2-(4-tert-butylcyclohexyl)-2-chloroethyl]-5-methylpyridine

2-[2-(4-tert-butylcyclohexyl)-2-chloroethyl]-5-methylpyridine (PubChem CID 66461420) has the molecular formula C18H28ClN and a molecular weight of 293.88 g/mol. Its IUPAC name is 2-[2-(4-tert-butylcyclohexyl)-2-chloroethyl]-5-methylpyridine.

Molecular Properties

Compound Name2-[2-(4-tert-butylcyclohexyl)-2-chloroethyl]-5-methylpyridine
PubChem CID66461420
Molecular FormulaC18H28ClN
Molecular Weight293.88 g/mol
Exact Mass293.19
IUPAC Name2-[2-(4-tert-butylcyclohexyl)-2-chloroethyl]-5-methylpyridine
SMILESCc1ccc(CC(Cl)C2CCC(C(C)(C)C)CC2)nc1
InChIInChI=1S/C18H28ClN/c1-13-5-10-16(20-12-13)11-17(19)14-6-8-15(9-7-14)18(2,3)4/h5,10,12,14-15,17H,6-9,11H2,1-4H3
InChIKeyDDMCCTULPJUEAD-UHFFFAOYSA-N
XLogP5.39
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500293.88
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-[2-(4-tert-butylcyclohexyl)-2-chloroethyl]-5-methylpyridine 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-(4-tert-butylcyclohexyl)-2-chloroethyl]-5-methylpyridine?
The IUPAC name of 2-[2-(4-tert-butylcyclohexyl)-2-chloroethyl]-5-methylpyridine (CID 66461420) is 2-[2-(4-tert-butylcyclohexyl)-2-chloroethyl]-5-methylpyridine.
What is the SMILES notation for 2-[2-(4-tert-butylcyclohexyl)-2-chloroethyl]-5-methylpyridine?
The canonical SMILES for 2-[2-(4-tert-butylcyclohexyl)-2-chloroethyl]-5-methylpyridine is Cc1ccc(CC(Cl)C2CCC(C(C)(C)C)CC2)nc1.
What is the InChIKey of 2-[2-(4-tert-butylcyclohexyl)-2-chloroethyl]-5-methylpyridine?
The InChIKey is DDMCCTULPJUEAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28ClN/c1-13-5-10-16(20-12-13)11-17(19)14-6-8-15(9-7-14)18(2,3)4/h5,10,12,14-15,17H,6-9,11H2,1-4H3.
What are the key properties of 2-[2-(4-tert-butylcyclohexyl)-2-chloroethyl]-5-methylpyridine?
2-[2-(4-tert-butylcyclohexyl)-2-chloroethyl]-5-methylpyridine has a molecular weight of 293.88 g/mol, XLogP of 5.39, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-tert-butylcyclohexyl)-2-chloroethyl]-5-methylpyridine is sourced from PubChem (CID 66461420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).