3-but-1-ynyl-1-propylpiperidine

C12H21N — CID 156866582

IUPAC3-but-1-ynyl-1-propylpiperidine
SMILESCCC#CC1CCCN(CCC)C1
InChIInChI=1S/C12H21N/c1-3-5-7-12-8-6-10-13(11-12)9-4-2/h12H,3-4,6,8-11H2,1-2H3
InChIKeyCDSUWUHOIRTJMM-UHFFFAOYSA-N
MW179.31 g/mol
LogP2.52
Rot. Bonds2

About 3-but-1-ynyl-1-propylpiperidine

3-but-1-ynyl-1-propylpiperidine (PubChem CID 156866582) has the molecular formula C12H21N and a molecular weight of 179.31 g/mol. Its IUPAC name is 3-but-1-ynyl-1-propylpiperidine.

Molecular Properties

Compound Name3-but-1-ynyl-1-propylpiperidine
PubChem CID156866582
Molecular FormulaC12H21N
Molecular Weight179.31 g/mol
Exact Mass179.17
IUPAC Name3-but-1-ynyl-1-propylpiperidine
SMILESCCC#CC1CCCN(CCC)C1
InChIInChI=1S/C12H21N/c1-3-5-7-12-8-6-10-13(11-12)9-4-2/h12H,3-4,6,8-11H2,1-2H3
InChIKeyCDSUWUHOIRTJMM-UHFFFAOYSA-N
XLogP2.52
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
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 3-but-1-ynyl-1-propylpiperidine?
The IUPAC name of 3-but-1-ynyl-1-propylpiperidine (CID 156866582) is 3-but-1-ynyl-1-propylpiperidine.
What is the SMILES notation for 3-but-1-ynyl-1-propylpiperidine?
The canonical SMILES for 3-but-1-ynyl-1-propylpiperidine is CCC#CC1CCCN(CCC)C1.
What is the InChIKey of 3-but-1-ynyl-1-propylpiperidine?
The InChIKey is CDSUWUHOIRTJMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N/c1-3-5-7-12-8-6-10-13(11-12)9-4-2/h12H,3-4,6,8-11H2,1-2H3.
What are the key properties of 3-but-1-ynyl-1-propylpiperidine?
3-but-1-ynyl-1-propylpiperidine has a molecular weight of 179.31 g/mol, XLogP of 2.52, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-but-1-ynyl-1-propylpiperidine is sourced from PubChem (CID 156866582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).