2-(4-chlorobutyl)-4-phenyl-1,2,3,6-tetrahydropyridine

C15H20ClN — CID 142648598

IUPAC2-(4-chlorobutyl)-4-phenyl-1,2,3,6-tetrahydropyridine
SMILESClCCCCC1CC(c2ccccc2)=CCN1
InChIInChI=1S/C15H20ClN/c16-10-5-4-8-15-12-14(9-11-17-15)13-6-2-1-3-7-13/h1-3,6-7,9,15,17H,4-5,8,10-12H2
InChIKeyQYYIASCLKFTHNX-UHFFFAOYSA-N
MW249.78 g/mol
LogP3.84
Rot. Bonds5

About 2-(4-chlorobutyl)-4-phenyl-1,2,3,6-tetrahydropyridine

2-(4-chlorobutyl)-4-phenyl-1,2,3,6-tetrahydropyridine (PubChem CID 142648598) has the molecular formula C15H20ClN and a molecular weight of 249.78 g/mol. Its IUPAC name is 2-(4-chlorobutyl)-4-phenyl-1,2,3,6-tetrahydropyridine.

Molecular Properties

Compound Name2-(4-chlorobutyl)-4-phenyl-1,2,3,6-tetrahydropyridine
PubChem CID142648598
Molecular FormulaC15H20ClN
Molecular Weight249.78 g/mol
Exact Mass249.13
IUPAC Name2-(4-chlorobutyl)-4-phenyl-1,2,3,6-tetrahydropyridine
SMILESClCCCCC1CC(c2ccccc2)=CCN1
InChIInChI=1S/C15H20ClN/c16-10-5-4-8-15-12-14(9-11-17-15)13-6-2-1-3-7-13/h1-3,6-7,9,15,17H,4-5,8,10-12H2
InChIKeyQYYIASCLKFTHNX-UHFFFAOYSA-N
XLogP3.84
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.78
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorobutyl)-4-phenyl-1,2,3,6-tetrahydropyridine?
The IUPAC name of 2-(4-chlorobutyl)-4-phenyl-1,2,3,6-tetrahydropyridine (CID 142648598) is 2-(4-chlorobutyl)-4-phenyl-1,2,3,6-tetrahydropyridine.
What is the SMILES notation for 2-(4-chlorobutyl)-4-phenyl-1,2,3,6-tetrahydropyridine?
The canonical SMILES for 2-(4-chlorobutyl)-4-phenyl-1,2,3,6-tetrahydropyridine is ClCCCCC1CC(c2ccccc2)=CCN1.
What is the InChIKey of 2-(4-chlorobutyl)-4-phenyl-1,2,3,6-tetrahydropyridine?
The InChIKey is QYYIASCLKFTHNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClN/c16-10-5-4-8-15-12-14(9-11-17-15)13-6-2-1-3-7-13/h1-3,6-7,9,15,17H,4-5,8,10-12H2.
What are the key properties of 2-(4-chlorobutyl)-4-phenyl-1,2,3,6-tetrahydropyridine?
2-(4-chlorobutyl)-4-phenyl-1,2,3,6-tetrahydropyridine has a molecular weight of 249.78 g/mol, XLogP of 3.84, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorobutyl)-4-phenyl-1,2,3,6-tetrahydropyridine is sourced from PubChem (CID 142648598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).