1-but-3-ynyl-3-ethyl-3-methylpiperidine

C12H21N — CID 131155484

IUPAC1-but-3-ynyl-3-ethyl-3-methylpiperidine
SMILESC#CCCN1CCCC(C)(CC)C1
InChIInChI=1S/C12H21N/c1-4-6-9-13-10-7-8-12(3,5-2)11-13/h1H,5-11H2,2-3H3
InChIKeyZYMNSAIFGODRKG-UHFFFAOYSA-N
MW179.31 g/mol
LogP2.52
Rot. Bonds3

About 1-but-3-ynyl-3-ethyl-3-methylpiperidine

1-but-3-ynyl-3-ethyl-3-methylpiperidine (PubChem CID 131155484) has the molecular formula C12H21N and a molecular weight of 179.31 g/mol. Its IUPAC name is 1-but-3-ynyl-3-ethyl-3-methylpiperidine.

Molecular Properties

Compound Name1-but-3-ynyl-3-ethyl-3-methylpiperidine
PubChem CID131155484
Molecular FormulaC12H21N
Molecular Weight179.31 g/mol
Exact Mass179.17
IUPAC Name1-but-3-ynyl-3-ethyl-3-methylpiperidine
SMILESC#CCCN1CCCC(C)(CC)C1
InChIInChI=1S/C12H21N/c1-4-6-9-13-10-7-8-12(3,5-2)11-13/h1H,5-11H2,2-3H3
InChIKeyZYMNSAIFGODRKG-UHFFFAOYSA-N
XLogP2.52
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.31
LogP ≤ 52.52
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-but-3-ynyl-3-ethyl-3-methylpiperidine?
The IUPAC name of 1-but-3-ynyl-3-ethyl-3-methylpiperidine (CID 131155484) is 1-but-3-ynyl-3-ethyl-3-methylpiperidine.
What is the SMILES notation for 1-but-3-ynyl-3-ethyl-3-methylpiperidine?
The canonical SMILES for 1-but-3-ynyl-3-ethyl-3-methylpiperidine is C#CCCN1CCCC(C)(CC)C1.
What is the InChIKey of 1-but-3-ynyl-3-ethyl-3-methylpiperidine?
The InChIKey is ZYMNSAIFGODRKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N/c1-4-6-9-13-10-7-8-12(3,5-2)11-13/h1H,5-11H2,2-3H3.
What are the key properties of 1-but-3-ynyl-3-ethyl-3-methylpiperidine?
1-but-3-ynyl-3-ethyl-3-methylpiperidine has a molecular weight of 179.31 g/mol, XLogP of 2.52, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-but-3-ynyl-3-ethyl-3-methylpiperidine is sourced from PubChem (CID 131155484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).