2-methylidene-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]butan-1-amine

C9H15N3O — CID 106400490

IUPAC2-methylidene-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]butan-1-amine
SMILESC=C(CC)CNCCc1ncon1
InChIInChI=1S/C9H15N3O/c1-3-8(2)6-10-5-4-9-11-7-13-12-9/h7,10H,2-6H2,1H3
InChIKeyIIJNUKVQTQWSEO-UHFFFAOYSA-N
MW181.24 g/mol
LogP1.17
Rot. Bonds6

About 2-methylidene-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]butan-1-amine

2-methylidene-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]butan-1-amine (PubChem CID 106400490) has the molecular formula C9H15N3O and a molecular weight of 181.24 g/mol. Its IUPAC name is 2-methylidene-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]butan-1-amine.

Molecular Properties

Compound Name2-methylidene-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]butan-1-amine
PubChem CID106400490
Molecular FormulaC9H15N3O
Molecular Weight181.24 g/mol
Exact Mass181.12
IUPAC Name2-methylidene-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]butan-1-amine
SMILESC=C(CC)CNCCc1ncon1
InChIInChI=1S/C9H15N3O/c1-3-8(2)6-10-5-4-9-11-7-13-12-9/h7,10H,2-6H2,1H3
InChIKeyIIJNUKVQTQWSEO-UHFFFAOYSA-N
XLogP1.17
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.24
LogP ≤ 51.17
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 2-methylidene-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]butan-1-amine?
The IUPAC name of 2-methylidene-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]butan-1-amine (CID 106400490) is 2-methylidene-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]butan-1-amine.
What is the SMILES notation for 2-methylidene-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]butan-1-amine?
The canonical SMILES for 2-methylidene-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]butan-1-amine is C=C(CC)CNCCc1ncon1.
What is the InChIKey of 2-methylidene-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]butan-1-amine?
The InChIKey is IIJNUKVQTQWSEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3O/c1-3-8(2)6-10-5-4-9-11-7-13-12-9/h7,10H,2-6H2,1H3.
What are the key properties of 2-methylidene-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]butan-1-amine?
2-methylidene-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]butan-1-amine has a molecular weight of 181.24 g/mol, XLogP of 1.17, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylidene-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]butan-1-amine is sourced from PubChem (CID 106400490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).