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

C8H13N3O — CID 106400522

IUPACN-[2-(1,2,4-oxadiazol-3-yl)ethyl]but-3-en-2-amine
SMILESC=CC(C)NCCc1ncon1
InChIInChI=1S/C8H13N3O/c1-3-7(2)9-5-4-8-10-6-12-11-8/h3,6-7,9H,1,4-5H2,2H3
InChIKeyQBHKZRCBFKIEPX-UHFFFAOYSA-N
MW167.21 g/mol
LogP0.78
Rot. Bonds5

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

N-[2-(1,2,4-oxadiazol-3-yl)ethyl]but-3-en-2-amine (PubChem CID 106400522) has the molecular formula C8H13N3O and a molecular weight of 167.21 g/mol. Its IUPAC name is N-[2-(1,2,4-oxadiazol-3-yl)ethyl]but-3-en-2-amine.

Molecular Properties

Compound NameN-[2-(1,2,4-oxadiazol-3-yl)ethyl]but-3-en-2-amine
PubChem CID106400522
Molecular FormulaC8H13N3O
Molecular Weight167.21 g/mol
Exact Mass167.11
IUPAC NameN-[2-(1,2,4-oxadiazol-3-yl)ethyl]but-3-en-2-amine
SMILESC=CC(C)NCCc1ncon1
InChIInChI=1S/C8H13N3O/c1-3-7(2)9-5-4-8-10-6-12-11-8/h3,6-7,9H,1,4-5H2,2H3
InChIKeyQBHKZRCBFKIEPX-UHFFFAOYSA-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': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-[2-(1,2,4-oxadiazol-3-yl)ethyl]but-3-yn-2-amine
CID 106400759
N-[2-(1,2,4-oxadiazol-3-yl)ethyl]-1-(4-propan-2-ylphenyl)ethanamine
CID 106395538
2-methyl-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]propan-1-amine
CID 106395964
5-[1-[2-(1,2,4-oxadiazol-3-yl)ethylamino]ethyl]benzene-1,3-diol
CID 106396467
2-[1-[2-(1,2,4-oxadiazol-3-yl)ethylamino]ethyl]phenol
CID 114183507
N-(dicyclopropylmethyl)-2-(1,2,4-oxadiazol-3-yl)ethanamine
CID 106395342
1-(5-methylthiophen-2-yl)-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]ethanamine
CID 106395540
1-(4-methylsulfanylphenyl)-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]ethanamine
CID 106395806
methyl 3-[2-(1,2,4-oxadiazol-3-yl)ethylamino]butanoate
CID 106400593
N-carbamoyl-2-[2-(1,2,4-oxadiazol-3-yl)ethylamino]propanamide
CID 106401246
1-(2-bromophenyl)-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]ethanamine
CID 106396340
N-[2-(1,2,4-oxadiazol-3-yl)ethyl]propan-1-amine
CID 106395589

Frequently Asked Questions

What is the IUPAC name of N-[2-(1,2,4-oxadiazol-3-yl)ethyl]but-3-en-2-amine?
The IUPAC name of N-[2-(1,2,4-oxadiazol-3-yl)ethyl]but-3-en-2-amine (CID 106400522) is N-[2-(1,2,4-oxadiazol-3-yl)ethyl]but-3-en-2-amine.
What is the SMILES notation for N-[2-(1,2,4-oxadiazol-3-yl)ethyl]but-3-en-2-amine?
The canonical SMILES for N-[2-(1,2,4-oxadiazol-3-yl)ethyl]but-3-en-2-amine is C=CC(C)NCCc1ncon1.
What is the InChIKey of N-[2-(1,2,4-oxadiazol-3-yl)ethyl]but-3-en-2-amine?
The InChIKey is QBHKZRCBFKIEPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3O/c1-3-7(2)9-5-4-8-10-6-12-11-8/h3,6-7,9H,1,4-5H2,2H3.
What are the key properties of N-[2-(1,2,4-oxadiazol-3-yl)ethyl]but-3-en-2-amine?
N-[2-(1,2,4-oxadiazol-3-yl)ethyl]but-3-en-2-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 N-[2-(1,2,4-oxadiazol-3-yl)ethyl]but-3-en-2-amine is sourced from PubChem (CID 106400522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).