N-[(3-butan-2-yl-1,2,4-oxadiazol-5-yl)methyl]prop-2-en-1-amine

C10H17N3O — CID 79277376

IUPACN-[(3-butan-2-yl-1,2,4-oxadiazol-5-yl)methyl]prop-2-en-1-amine
SMILESC=CCNCc1nc(C(C)CC)no1
InChIInChI=1S/C10H17N3O/c1-4-6-11-7-9-12-10(13-14-9)8(3)5-2/h4,8,11H,1,5-7H2,2-3H3
InChIKeyJZTAZYCNVDVEJY-UHFFFAOYSA-N
MW195.27 g/mol
LogP1.86
Rot. Bonds6

About N-[(3-butan-2-yl-1,2,4-oxadiazol-5-yl)methyl]prop-2-en-1-amine

N-[(3-butan-2-yl-1,2,4-oxadiazol-5-yl)methyl]prop-2-en-1-amine (PubChem CID 79277376) has the molecular formula C10H17N3O and a molecular weight of 195.27 g/mol. Its IUPAC name is N-[(3-butan-2-yl-1,2,4-oxadiazol-5-yl)methyl]prop-2-en-1-amine.

Molecular Properties

Compound NameN-[(3-butan-2-yl-1,2,4-oxadiazol-5-yl)methyl]prop-2-en-1-amine
PubChem CID79277376
Molecular FormulaC10H17N3O
Molecular Weight195.27 g/mol
Exact Mass195.14
IUPAC NameN-[(3-butan-2-yl-1,2,4-oxadiazol-5-yl)methyl]prop-2-en-1-amine
SMILESC=CCNCc1nc(C(C)CC)no1
InChIInChI=1S/C10H17N3O/c1-4-6-11-7-9-12-10(13-14-9)8(3)5-2/h4,8,11H,1,5-7H2,2-3H3
InChIKeyJZTAZYCNVDVEJY-UHFFFAOYSA-N
XLogP1.86
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.27
LogP ≤ 51.86
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

N-ethyl-N-methyl-5-[(prop-2-enylamino)methyl]-1,2,4-oxadiazol-3-amine
CID 116808396
N-[[3-[(dimethylamino)methyl]-1,2,4-oxadiazol-5-yl]methyl]prop-2-en-1-amine
CID 79276679
1-(3-butan-2-yl-1,2,4-oxadiazol-5-yl)-N-methylbutan-2-amine
CID 63716700
N-[[3-(propoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-en-1-amine
CID 79275524
N-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]propan-1-amine
CID 60720301
N-[[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-en-1-amine
CID 79276390
N-[[3-(2,2-dimethylcyclopropyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-en-1-amine
CID 107925220
N-[[3-(1-ethoxypropyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methylpropan-1-amine
CID 116702156
N-[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methylpropan-1-amine
CID 64539019
3-butan-2-yl-5-(piperazin-1-ylmethyl)-1,2,4-oxadiazole
CID 63716823
1-(3-butan-2-yl-1,2,4-oxadiazol-5-yl)-N-ethyl-3,3-dimethylbutan-2-amine
CID 63718564
N-[[3-(1-ethoxy-2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methylpropan-1-amine
CID 116703299

Frequently Asked Questions

What is the IUPAC name of N-[(3-butan-2-yl-1,2,4-oxadiazol-5-yl)methyl]prop-2-en-1-amine?
The IUPAC name of N-[(3-butan-2-yl-1,2,4-oxadiazol-5-yl)methyl]prop-2-en-1-amine (CID 79277376) is N-[(3-butan-2-yl-1,2,4-oxadiazol-5-yl)methyl]prop-2-en-1-amine.
What is the SMILES notation for N-[(3-butan-2-yl-1,2,4-oxadiazol-5-yl)methyl]prop-2-en-1-amine?
The canonical SMILES for N-[(3-butan-2-yl-1,2,4-oxadiazol-5-yl)methyl]prop-2-en-1-amine is C=CCNCc1nc(C(C)CC)no1.
What is the InChIKey of N-[(3-butan-2-yl-1,2,4-oxadiazol-5-yl)methyl]prop-2-en-1-amine?
The InChIKey is JZTAZYCNVDVEJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N3O/c1-4-6-11-7-9-12-10(13-14-9)8(3)5-2/h4,8,11H,1,5-7H2,2-3H3.
What are the key properties of N-[(3-butan-2-yl-1,2,4-oxadiazol-5-yl)methyl]prop-2-en-1-amine?
N-[(3-butan-2-yl-1,2,4-oxadiazol-5-yl)methyl]prop-2-en-1-amine has a molecular weight of 195.27 g/mol, XLogP of 1.86, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-butan-2-yl-1,2,4-oxadiazol-5-yl)methyl]prop-2-en-1-amine is sourced from PubChem (CID 79277376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).