1-but-3-ynyl-3,3,4-trimethylpiperidine

C12H21N — CID 131039745

IUPAC1-but-3-ynyl-3,3,4-trimethylpiperidine
SMILESC#CCCN1CCC(C)C(C)(C)C1
InChIInChI=1S/C12H21N/c1-5-6-8-13-9-7-11(2)12(3,4)10-13/h1,11H,6-10H2,2-4H3
InChIKeyMKOBLXNJDQLBJN-UHFFFAOYSA-N
MW179.31 g/mol
LogP2.38
Rot. Bonds2

About 1-but-3-ynyl-3,3,4-trimethylpiperidine

1-but-3-ynyl-3,3,4-trimethylpiperidine (PubChem CID 131039745) has the molecular formula C12H21N and a molecular weight of 179.31 g/mol. Its IUPAC name is 1-but-3-ynyl-3,3,4-trimethylpiperidine.

Molecular Properties

Compound Name1-but-3-ynyl-3,3,4-trimethylpiperidine
PubChem CID131039745
Molecular FormulaC12H21N
Molecular Weight179.31 g/mol
Exact Mass179.17
IUPAC Name1-but-3-ynyl-3,3,4-trimethylpiperidine
SMILESC#CCCN1CCC(C)C(C)(C)C1
InChIInChI=1S/C12H21N/c1-5-6-8-13-9-7-11(2)12(3,4)10-13/h1,11H,6-10H2,2-4H3
InChIKeyMKOBLXNJDQLBJN-UHFFFAOYSA-N
XLogP2.38
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 ≤ 52.38
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-3,3,4-trimethylpiperidine?
The IUPAC name of 1-but-3-ynyl-3,3,4-trimethylpiperidine (CID 131039745) is 1-but-3-ynyl-3,3,4-trimethylpiperidine.
What is the SMILES notation for 1-but-3-ynyl-3,3,4-trimethylpiperidine?
The canonical SMILES for 1-but-3-ynyl-3,3,4-trimethylpiperidine is C#CCCN1CCC(C)C(C)(C)C1.
What is the InChIKey of 1-but-3-ynyl-3,3,4-trimethylpiperidine?
The InChIKey is MKOBLXNJDQLBJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N/c1-5-6-8-13-9-7-11(2)12(3,4)10-13/h1,11H,6-10H2,2-4H3.
What are the key properties of 1-but-3-ynyl-3,3,4-trimethylpiperidine?
1-but-3-ynyl-3,3,4-trimethylpiperidine has a molecular weight of 179.31 g/mol, XLogP of 2.38, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-but-3-ynyl-3,3,4-trimethylpiperidine is sourced from PubChem (CID 131039745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).