1-[1-(2-chlorophenyl)-3-phenylprop-2-ynyl]piperidine

C20H20ClN — CID 66554384

IUPAC1-[1-(2-chlorophenyl)-3-phenylprop-2-ynyl]piperidine
SMILESClc1ccccc1C(C#Cc1ccccc1)N1CCCCC1
InChIInChI=1S/C20H20ClN/c21-19-12-6-5-11-18(19)20(22-15-7-2-8-16-22)14-13-17-9-3-1-4-10-17/h1,3-6,9-12,20H,2,7-8,15-16H2
InChIKeyDFTIFGRWXFKUGL-UHFFFAOYSA-N
MW309.84 g/mol
LogP4.92
Rot. Bonds2

About 1-[1-(2-chlorophenyl)-3-phenylprop-2-ynyl]piperidine

1-[1-(2-chlorophenyl)-3-phenylprop-2-ynyl]piperidine (PubChem CID 66554384) has the molecular formula C20H20ClN and a molecular weight of 309.84 g/mol. Its IUPAC name is 1-[1-(2-chlorophenyl)-3-phenylprop-2-ynyl]piperidine.

Molecular Properties

Compound Name1-[1-(2-chlorophenyl)-3-phenylprop-2-ynyl]piperidine
PubChem CID66554384
Molecular FormulaC20H20ClN
Molecular Weight309.84 g/mol
Exact Mass309.13
IUPAC Name1-[1-(2-chlorophenyl)-3-phenylprop-2-ynyl]piperidine
SMILESClc1ccccc1C(C#Cc1ccccc1)N1CCCCC1
InChIInChI=1S/C20H20ClN/c21-19-12-6-5-11-18(19)20(22-15-7-2-8-16-22)14-13-17-9-3-1-4-10-17/h1,3-6,9-12,20H,2,7-8,15-16H2
InChIKeyDFTIFGRWXFKUGL-UHFFFAOYSA-N
XLogP4.92
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.84
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-chlorophenyl)-3-phenylprop-2-ynyl]piperidine?
The IUPAC name of 1-[1-(2-chlorophenyl)-3-phenylprop-2-ynyl]piperidine (CID 66554384) is 1-[1-(2-chlorophenyl)-3-phenylprop-2-ynyl]piperidine.
What is the SMILES notation for 1-[1-(2-chlorophenyl)-3-phenylprop-2-ynyl]piperidine?
The canonical SMILES for 1-[1-(2-chlorophenyl)-3-phenylprop-2-ynyl]piperidine is Clc1ccccc1C(C#Cc1ccccc1)N1CCCCC1.
What is the InChIKey of 1-[1-(2-chlorophenyl)-3-phenylprop-2-ynyl]piperidine?
The InChIKey is DFTIFGRWXFKUGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN/c21-19-12-6-5-11-18(19)20(22-15-7-2-8-16-22)14-13-17-9-3-1-4-10-17/h1,3-6,9-12,20H,2,7-8,15-16H2.
What are the key properties of 1-[1-(2-chlorophenyl)-3-phenylprop-2-ynyl]piperidine?
1-[1-(2-chlorophenyl)-3-phenylprop-2-ynyl]piperidine has a molecular weight of 309.84 g/mol, XLogP of 4.92, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-chlorophenyl)-3-phenylprop-2-ynyl]piperidine is sourced from PubChem (CID 66554384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).