1-(4-ethynyl-3-methylphenyl)piperidine

C14H17N — CID 169489218

IUPAC1-(4-ethynyl-3-methylphenyl)piperidine
SMILESC#Cc1ccc(N2CCCCC2)cc1C
InChIInChI=1S/C14H17N/c1-3-13-7-8-14(11-12(13)2)15-9-5-4-6-10-15/h1,7-8,11H,4-6,9-10H2,2H3
InChIKeyQSEYJDQWHJBFPJ-UHFFFAOYSA-N
MW199.30 g/mol
LogP2.97
Rot. Bonds1

About 1-(4-ethynyl-3-methylphenyl)piperidine

1-(4-ethynyl-3-methylphenyl)piperidine (PubChem CID 169489218) has the molecular formula C14H17N and a molecular weight of 199.30 g/mol. Its IUPAC name is 1-(4-ethynyl-3-methylphenyl)piperidine.

Molecular Properties

Compound Name1-(4-ethynyl-3-methylphenyl)piperidine
PubChem CID169489218
Molecular FormulaC14H17N
Molecular Weight199.30 g/mol
Exact Mass199.14
IUPAC Name1-(4-ethynyl-3-methylphenyl)piperidine
SMILESC#Cc1ccc(N2CCCCC2)cc1C
InChIInChI=1S/C14H17N/c1-3-13-7-8-14(11-12(13)2)15-9-5-4-6-10-15/h1,7-8,11H,4-6,9-10H2,2H3
InChIKeyQSEYJDQWHJBFPJ-UHFFFAOYSA-N
XLogP2.97
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.30
LogP ≤ 52.97
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-(4-ethynyl-3-methylphenyl)piperidine?
The IUPAC name of 1-(4-ethynyl-3-methylphenyl)piperidine (CID 169489218) is 1-(4-ethynyl-3-methylphenyl)piperidine.
What is the SMILES notation for 1-(4-ethynyl-3-methylphenyl)piperidine?
The canonical SMILES for 1-(4-ethynyl-3-methylphenyl)piperidine is C#Cc1ccc(N2CCCCC2)cc1C.
What is the InChIKey of 1-(4-ethynyl-3-methylphenyl)piperidine?
The InChIKey is QSEYJDQWHJBFPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N/c1-3-13-7-8-14(11-12(13)2)15-9-5-4-6-10-15/h1,7-8,11H,4-6,9-10H2,2H3.
What are the key properties of 1-(4-ethynyl-3-methylphenyl)piperidine?
1-(4-ethynyl-3-methylphenyl)piperidine has a molecular weight of 199.30 g/mol, XLogP of 2.97, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethynyl-3-methylphenyl)piperidine is sourced from PubChem (CID 169489218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).