3-ethynyl-1-methylpiperidine

C8H13N — CID 13266410

IUPAC3-ethynyl-1-methylpiperidine
SMILESC#CC1CCCN(C)C1
InChIInChI=1S/C8H13N/c1-3-8-5-4-6-9(2)7-8/h1,8H,4-7H2,2H3
InChIKeyDKTJIPHWHWSTIG-UHFFFAOYSA-N
MW123.20 g/mol
LogP0.96
Rot. Bonds

About 3-ethynyl-1-methylpiperidine

3-ethynyl-1-methylpiperidine (PubChem CID 13266410) has the molecular formula C8H13N and a molecular weight of 123.20 g/mol. Its IUPAC name is 3-ethynyl-1-methylpiperidine.

Molecular Properties

Compound Name3-ethynyl-1-methylpiperidine
PubChem CID13266410
Molecular FormulaC8H13N
Molecular Weight123.20 g/mol
Exact Mass123.10
IUPAC Name3-ethynyl-1-methylpiperidine
SMILESC#CC1CCCN(C)C1
InChIInChI=1S/C8H13N/c1-3-8-5-4-6-9(2)7-8/h1,8H,4-7H2,2H3
InChIKeyDKTJIPHWHWSTIG-UHFFFAOYSA-N
XLogP0.96
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500123.20
LogP ≤ 50.96
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 3-ethynyl-1-methylpiperidine?
The IUPAC name of 3-ethynyl-1-methylpiperidine (CID 13266410) is 3-ethynyl-1-methylpiperidine.
What is the SMILES notation for 3-ethynyl-1-methylpiperidine?
The canonical SMILES for 3-ethynyl-1-methylpiperidine is C#CC1CCCN(C)C1.
What is the InChIKey of 3-ethynyl-1-methylpiperidine?
The InChIKey is DKTJIPHWHWSTIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N/c1-3-8-5-4-6-9(2)7-8/h1,8H,4-7H2,2H3.
What are the key properties of 3-ethynyl-1-methylpiperidine?
3-ethynyl-1-methylpiperidine has a molecular weight of 123.20 g/mol, XLogP of 0.96, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethynyl-1-methylpiperidine is sourced from PubChem (CID 13266410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).