N-ethyl-N-(1,2,5-oxadiazol-3-ylmethyl)prop-2-yn-1-amine

C8H11N3O — CID 166406378

IUPACN-ethyl-N-(1,2,5-oxadiazol-3-ylmethyl)prop-2-yn-1-amine
SMILESC#CCN(CC)Cc1cnon1
InChIInChI=1S/C8H11N3O/c1-3-5-11(4-2)7-8-6-9-12-10-8/h1,6H,4-5,7H2,2H3
InChIKeyCMCXDNJCEORROH-UHFFFAOYSA-N
MW165.20 g/mol
LogP0.52
Rot. Bonds4

About N-ethyl-N-(1,2,5-oxadiazol-3-ylmethyl)prop-2-yn-1-amine

N-ethyl-N-(1,2,5-oxadiazol-3-ylmethyl)prop-2-yn-1-amine (PubChem CID 166406378) has the molecular formula C8H11N3O and a molecular weight of 165.20 g/mol. Its IUPAC name is N-ethyl-N-(1,2,5-oxadiazol-3-ylmethyl)prop-2-yn-1-amine.

Molecular Properties

Compound NameN-ethyl-N-(1,2,5-oxadiazol-3-ylmethyl)prop-2-yn-1-amine
PubChem CID166406378
Molecular FormulaC8H11N3O
Molecular Weight165.20 g/mol
Exact Mass165.09
IUPAC NameN-ethyl-N-(1,2,5-oxadiazol-3-ylmethyl)prop-2-yn-1-amine
SMILESC#CCN(CC)Cc1cnon1
InChIInChI=1S/C8H11N3O/c1-3-5-11(4-2)7-8-6-9-12-10-8/h1,6H,4-5,7H2,2H3
InChIKeyCMCXDNJCEORROH-UHFFFAOYSA-N
XLogP0.52
TPSA42.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.20
LogP ≤ 50.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 N-ethyl-N-(1,2,5-oxadiazol-3-ylmethyl)prop-2-yn-1-amine?
The IUPAC name of N-ethyl-N-(1,2,5-oxadiazol-3-ylmethyl)prop-2-yn-1-amine (CID 166406378) is N-ethyl-N-(1,2,5-oxadiazol-3-ylmethyl)prop-2-yn-1-amine.
What is the SMILES notation for N-ethyl-N-(1,2,5-oxadiazol-3-ylmethyl)prop-2-yn-1-amine?
The canonical SMILES for N-ethyl-N-(1,2,5-oxadiazol-3-ylmethyl)prop-2-yn-1-amine is C#CCN(CC)Cc1cnon1.
What is the InChIKey of N-ethyl-N-(1,2,5-oxadiazol-3-ylmethyl)prop-2-yn-1-amine?
The InChIKey is CMCXDNJCEORROH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3O/c1-3-5-11(4-2)7-8-6-9-12-10-8/h1,6H,4-5,7H2,2H3.
What are the key properties of N-ethyl-N-(1,2,5-oxadiazol-3-ylmethyl)prop-2-yn-1-amine?
N-ethyl-N-(1,2,5-oxadiazol-3-ylmethyl)prop-2-yn-1-amine has a molecular weight of 165.20 g/mol, XLogP of 0.52, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-(1,2,5-oxadiazol-3-ylmethyl)prop-2-yn-1-amine is sourced from PubChem (CID 166406378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).