3-methyl-N-(1,2,4-oxadiazol-3-ylmethyl)but-2-en-1-amine

C8H13N3O — CID 106398746

IUPAC3-methyl-N-(1,2,4-oxadiazol-3-ylmethyl)but-2-en-1-amine
SMILESCC(C)=CCNCc1ncon1
InChIInChI=1S/C8H13N3O/c1-7(2)3-4-9-5-8-10-6-12-11-8/h3,6,9H,4-5H2,1-2H3
InChIKeyWUSZUXPHKHIDJL-UHFFFAOYSA-N
MW167.21 g/mol
LogP1.13
Rot. Bonds4

About 3-methyl-N-(1,2,4-oxadiazol-3-ylmethyl)but-2-en-1-amine

3-methyl-N-(1,2,4-oxadiazol-3-ylmethyl)but-2-en-1-amine (PubChem CID 106398746) has the molecular formula C8H13N3O and a molecular weight of 167.21 g/mol. Its IUPAC name is 3-methyl-N-(1,2,4-oxadiazol-3-ylmethyl)but-2-en-1-amine.

Molecular Properties

Compound Name3-methyl-N-(1,2,4-oxadiazol-3-ylmethyl)but-2-en-1-amine
PubChem CID106398746
Molecular FormulaC8H13N3O
Molecular Weight167.21 g/mol
Exact Mass167.11
IUPAC Name3-methyl-N-(1,2,4-oxadiazol-3-ylmethyl)but-2-en-1-amine
SMILESCC(C)=CCNCc1ncon1
InChIInChI=1S/C8H13N3O/c1-7(2)3-4-9-5-8-10-6-12-11-8/h3,6,9H,4-5H2,1-2H3
InChIKeyWUSZUXPHKHIDJL-UHFFFAOYSA-N
XLogP1.13
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.21
LogP ≤ 51.13
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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Related Compounds

3-methyl-N-(1,2,4-oxadiazol-3-ylmethyl)butan-1-amine
CID 18618302
N-(1,2,4-oxadiazol-3-ylmethyl)ethanamine
CID 59154993
2-methyl-N-(1,2,4-oxadiazol-3-ylmethyl)propan-2-amine
CID 121367772
(Z)-but-2-ene;ethane;N'-ethyl-N'-(2-methylprop-1-enyl)-N-(1,2,4-oxadiazol-3-ylmethyl)ethane-1,2-diamine
CID 143566750
N-(1,2,4-oxadiazol-3-ylmethyl)propan-2-amine
CID 62344162
1-(3-methylbut-2-enyl)-N-(1,2,4-oxadiazol-3-ylmethyl)piperidin-4-amine
CID 106392346
N-(1,2,4-oxadiazol-3-ylmethyl)hex-5-en-2-amine
CID 106392456
N-(1,2,4-oxadiazol-3-ylmethyl)propan-1-amine
CID 106392570
N'-tert-butyl-N-(1,2,4-oxadiazol-3-ylmethyl)ethane-1,2-diamine
CID 106392759
2,2-dimethyl-N-(1,2,4-oxadiazol-3-ylmethyl)propan-1-amine
CID 106392891
2-methyl-N-(1,2,4-oxadiazol-3-ylmethyl)propan-1-amine
CID 106393029
2-methyl-N-(1,2,4-oxadiazol-3-ylmethyl)butan-1-amine
CID 106393751

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-(1,2,4-oxadiazol-3-ylmethyl)but-2-en-1-amine?
The IUPAC name of 3-methyl-N-(1,2,4-oxadiazol-3-ylmethyl)but-2-en-1-amine (CID 106398746) is 3-methyl-N-(1,2,4-oxadiazol-3-ylmethyl)but-2-en-1-amine.
What is the SMILES notation for 3-methyl-N-(1,2,4-oxadiazol-3-ylmethyl)but-2-en-1-amine?
The canonical SMILES for 3-methyl-N-(1,2,4-oxadiazol-3-ylmethyl)but-2-en-1-amine is CC(C)=CCNCc1ncon1.
What is the InChIKey of 3-methyl-N-(1,2,4-oxadiazol-3-ylmethyl)but-2-en-1-amine?
The InChIKey is WUSZUXPHKHIDJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3O/c1-7(2)3-4-9-5-8-10-6-12-11-8/h3,6,9H,4-5H2,1-2H3.
What are the key properties of 3-methyl-N-(1,2,4-oxadiazol-3-ylmethyl)but-2-en-1-amine?
3-methyl-N-(1,2,4-oxadiazol-3-ylmethyl)but-2-en-1-amine has a molecular weight of 167.21 g/mol, XLogP of 1.13, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-(1,2,4-oxadiazol-3-ylmethyl)but-2-en-1-amine is sourced from PubChem (CID 106398746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).