2-(1-but-3-ynylimidazol-4-yl)ethanamine

C9H13N3 — CID 79982811

IUPAC2-(1-but-3-ynylimidazol-4-yl)ethanamine
SMILESC#CCCn1cnc(CCN)c1
InChIInChI=1S/C9H13N3/c1-2-3-6-12-7-9(4-5-10)11-8-12/h1,7-8H,3-6,10H2
InChIKeyJRDVIRYOYUBNPI-UHFFFAOYSA-N
MW163.22 g/mol
LogP0.41
Rot. Bonds4

About 2-(1-but-3-ynylimidazol-4-yl)ethanamine

2-(1-but-3-ynylimidazol-4-yl)ethanamine (PubChem CID 79982811) has the molecular formula C9H13N3 and a molecular weight of 163.22 g/mol. Its IUPAC name is 2-(1-but-3-ynylimidazol-4-yl)ethanamine.

Molecular Properties

Compound Name2-(1-but-3-ynylimidazol-4-yl)ethanamine
PubChem CID79982811
Molecular FormulaC9H13N3
Molecular Weight163.22 g/mol
Exact Mass163.11
IUPAC Name2-(1-but-3-ynylimidazol-4-yl)ethanamine
SMILESC#CCCn1cnc(CCN)c1
InChIInChI=1S/C9H13N3/c1-2-3-6-12-7-9(4-5-10)11-8-12/h1,7-8H,3-6,10H2
InChIKeyJRDVIRYOYUBNPI-UHFFFAOYSA-N
XLogP0.41
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.22
LogP ≤ 50.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 2-(1-but-3-ynylimidazol-4-yl)ethanamine?
The IUPAC name of 2-(1-but-3-ynylimidazol-4-yl)ethanamine (CID 79982811) is 2-(1-but-3-ynylimidazol-4-yl)ethanamine.
What is the SMILES notation for 2-(1-but-3-ynylimidazol-4-yl)ethanamine?
The canonical SMILES for 2-(1-but-3-ynylimidazol-4-yl)ethanamine is C#CCCn1cnc(CCN)c1.
What is the InChIKey of 2-(1-but-3-ynylimidazol-4-yl)ethanamine?
The InChIKey is JRDVIRYOYUBNPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3/c1-2-3-6-12-7-9(4-5-10)11-8-12/h1,7-8H,3-6,10H2.
What are the key properties of 2-(1-but-3-ynylimidazol-4-yl)ethanamine?
2-(1-but-3-ynylimidazol-4-yl)ethanamine has a molecular weight of 163.22 g/mol, XLogP of 0.41, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-but-3-ynylimidazol-4-yl)ethanamine is sourced from PubChem (CID 79982811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).