4-(2-phenylethynyl)piperidine;hydrochloride

C13H16ClN — CID 57421840

IUPAC4-(2-phenylethynyl)piperidine;hydrochloride
SMILESC(#CC1CCNCC1)c1ccccc1.Cl
InChIInChI=1S/C13H15N.ClH/c1-2-4-12(5-3-1)6-7-13-8-10-14-11-9-13;/h1-5,13-14H,8-11H2;1H
InChIKeyYNWOVPGZXSAEIZ-UHFFFAOYSA-N
MW221.73 g/mol
LogP2.46
Rot. Bonds

About 4-(2-phenylethynyl)piperidine;hydrochloride

4-(2-phenylethynyl)piperidine;hydrochloride (PubChem CID 57421840) has the molecular formula C13H16ClN and a molecular weight of 221.73 g/mol. Its IUPAC name is 4-(2-phenylethynyl)piperidine;hydrochloride.

Molecular Properties

Compound Name4-(2-phenylethynyl)piperidine;hydrochloride
PubChem CID57421840
Molecular FormulaC13H16ClN
Molecular Weight221.73 g/mol
Exact Mass221.10
IUPAC Name4-(2-phenylethynyl)piperidine;hydrochloride
SMILESC(#CC1CCNCC1)c1ccccc1.Cl
InChIInChI=1S/C13H15N.ClH/c1-2-4-12(5-3-1)6-7-13-8-10-14-11-9-13;/h1-5,13-14H,8-11H2;1H
InChIKeyYNWOVPGZXSAEIZ-UHFFFAOYSA-N
XLogP2.46
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.73
LogP ≤ 52.46
H-Bond Donors ≤ 51
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 4-(2-phenylethynyl)piperidine;hydrochloride?
The IUPAC name of 4-(2-phenylethynyl)piperidine;hydrochloride (CID 57421840) is 4-(2-phenylethynyl)piperidine;hydrochloride.
What is the SMILES notation for 4-(2-phenylethynyl)piperidine;hydrochloride?
The canonical SMILES for 4-(2-phenylethynyl)piperidine;hydrochloride is C(#CC1CCNCC1)c1ccccc1.Cl.
What is the InChIKey of 4-(2-phenylethynyl)piperidine;hydrochloride?
The InChIKey is YNWOVPGZXSAEIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N.ClH/c1-2-4-12(5-3-1)6-7-13-8-10-14-11-9-13;/h1-5,13-14H,8-11H2;1H.
What are the key properties of 4-(2-phenylethynyl)piperidine;hydrochloride?
4-(2-phenylethynyl)piperidine;hydrochloride has a molecular weight of 221.73 g/mol, XLogP of 2.46, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-phenylethynyl)piperidine;hydrochloride is sourced from PubChem (CID 57421840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).