4-but-2-ynyl-3-ethyl-3-methylpiperidine

C12H21N — CID 23401210

IUPAC4-but-2-ynyl-3-ethyl-3-methylpiperidine
SMILESCC#CCC1CCNCC1(C)CC
InChIInChI=1S/C12H21N/c1-4-6-7-11-8-9-13-10-12(11,3)5-2/h11,13H,5,7-10H2,1-3H3
InChIKeyBNSNPKMWYWOLLF-UHFFFAOYSA-N
MW179.31 g/mol
LogP2.43
Rot. Bonds2

About 4-but-2-ynyl-3-ethyl-3-methylpiperidine

4-but-2-ynyl-3-ethyl-3-methylpiperidine (PubChem CID 23401210) has the molecular formula C12H21N and a molecular weight of 179.31 g/mol. Its IUPAC name is 4-but-2-ynyl-3-ethyl-3-methylpiperidine.

Molecular Properties

Compound Name4-but-2-ynyl-3-ethyl-3-methylpiperidine
PubChem CID23401210
Molecular FormulaC12H21N
Molecular Weight179.31 g/mol
Exact Mass179.17
IUPAC Name4-but-2-ynyl-3-ethyl-3-methylpiperidine
SMILESCC#CCC1CCNCC1(C)CC
InChIInChI=1S/C12H21N/c1-4-6-7-11-8-9-13-10-12(11,3)5-2/h11,13H,5,7-10H2,1-3H3
InChIKeyBNSNPKMWYWOLLF-UHFFFAOYSA-N
XLogP2.43
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.31
LogP ≤ 52.43
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-but-2-ynyl-3-ethyl-3-methylpiperidine?
The IUPAC name of 4-but-2-ynyl-3-ethyl-3-methylpiperidine (CID 23401210) is 4-but-2-ynyl-3-ethyl-3-methylpiperidine.
What is the SMILES notation for 4-but-2-ynyl-3-ethyl-3-methylpiperidine?
The canonical SMILES for 4-but-2-ynyl-3-ethyl-3-methylpiperidine is CC#CCC1CCNCC1(C)CC.
What is the InChIKey of 4-but-2-ynyl-3-ethyl-3-methylpiperidine?
The InChIKey is BNSNPKMWYWOLLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N/c1-4-6-7-11-8-9-13-10-12(11,3)5-2/h11,13H,5,7-10H2,1-3H3.
What are the key properties of 4-but-2-ynyl-3-ethyl-3-methylpiperidine?
4-but-2-ynyl-3-ethyl-3-methylpiperidine has a molecular weight of 179.31 g/mol, XLogP of 2.43, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-but-2-ynyl-3-ethyl-3-methylpiperidine is sourced from PubChem (CID 23401210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).