3-ethynylcyclobutan-1-amine

C6H9N — CID 136576216

IUPAC3-ethynylcyclobutan-1-amine
SMILESC#CC1CC(N)C1
InChIInChI=1S/C6H9N/c1-2-5-3-6(7)4-5/h1,5-6H,3-4,7H2
InChIKeyGLUARTMYGSYNED-UHFFFAOYSA-N
MW95.14 g/mol
LogP0.36
Rot. Bonds

About 3-ethynylcyclobutan-1-amine

3-ethynylcyclobutan-1-amine (PubChem CID 136576216) has the molecular formula C6H9N and a molecular weight of 95.14 g/mol. Its IUPAC name is 3-ethynylcyclobutan-1-amine.

Molecular Properties

Compound Name3-ethynylcyclobutan-1-amine
PubChem CID136576216
Molecular FormulaC6H9N
Molecular Weight95.14 g/mol
Exact Mass95.07
IUPAC Name3-ethynylcyclobutan-1-amine
SMILESC#CC1CC(N)C1
InChIInChI=1S/C6H9N/c1-2-5-3-6(7)4-5/h1,5-6H,3-4,7H2
InChIKeyGLUARTMYGSYNED-UHFFFAOYSA-N
XLogP0.36
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50095.14
LogP ≤ 50.36
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 3-ethynylcyclobutan-1-amine?
The IUPAC name of 3-ethynylcyclobutan-1-amine (CID 136576216) is 3-ethynylcyclobutan-1-amine.
What is the SMILES notation for 3-ethynylcyclobutan-1-amine?
The canonical SMILES for 3-ethynylcyclobutan-1-amine is C#CC1CC(N)C1.
What is the InChIKey of 3-ethynylcyclobutan-1-amine?
The InChIKey is GLUARTMYGSYNED-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9N/c1-2-5-3-6(7)4-5/h1,5-6H,3-4,7H2.
What are the key properties of 3-ethynylcyclobutan-1-amine?
3-ethynylcyclobutan-1-amine has a molecular weight of 95.14 g/mol, XLogP of 0.36, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethynylcyclobutan-1-amine is sourced from PubChem (CID 136576216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).