(E)-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]but-2-en-1-amine

C8H13N3O — CID 106400411

IUPAC(E)-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]but-2-en-1-amine
SMILESC/C=C/CNCCc1ncon1
InChIInChI=1S/C8H13N3O/c1-2-3-5-9-6-4-8-10-7-12-11-8/h2-3,7,9H,4-6H2,1H3/b3-2+
InChIKeyXIACVHAEXYKFKR-NSCUHMNNSA-N
MW167.21 g/mol
LogP0.78
Rot. Bonds5

About (E)-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]but-2-en-1-amine

(E)-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]but-2-en-1-amine (PubChem CID 106400411) has the molecular formula C8H13N3O and a molecular weight of 167.21 g/mol. Its IUPAC name is (E)-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]but-2-en-1-amine.

Molecular Properties

Compound Name(E)-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]but-2-en-1-amine
PubChem CID106400411
Molecular FormulaC8H13N3O
Molecular Weight167.21 g/mol
Exact Mass167.11
IUPAC Name(E)-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]but-2-en-1-amine
SMILESC/C=C/CNCCc1ncon1
InChIInChI=1S/C8H13N3O/c1-2-3-5-9-6-4-8-10-7-12-11-8/h2-3,7,9H,4-6H2,1H3/b3-2+
InChIKeyXIACVHAEXYKFKR-NSCUHMNNSA-N
XLogP0.78
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.21
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]but-2-en-1-amine?
The IUPAC name of (E)-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]but-2-en-1-amine (CID 106400411) is (E)-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]but-2-en-1-amine.
What is the SMILES notation for (E)-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]but-2-en-1-amine?
The canonical SMILES for (E)-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]but-2-en-1-amine is C/C=C/CNCCc1ncon1.
What is the InChIKey of (E)-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]but-2-en-1-amine?
The InChIKey is XIACVHAEXYKFKR-NSCUHMNNSA-N. The full InChI is InChI=1S/C8H13N3O/c1-2-3-5-9-6-4-8-10-7-12-11-8/h2-3,7,9H,4-6H2,1H3/b3-2+.
What are the key properties of (E)-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]but-2-en-1-amine?
(E)-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]but-2-en-1-amine has a molecular weight of 167.21 g/mol, XLogP of 0.78, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]but-2-en-1-amine is sourced from PubChem (CID 106400411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).