2-[5-(3,3-dimethylbutyl)-1,2,4-oxadiazol-3-yl]-1-methoxypropan-2-amine

C12H23N3O2 — CID 114212439

IUPAC2-[5-(3,3-dimethylbutyl)-1,2,4-oxadiazol-3-yl]-1-methoxypropan-2-amine
SMILESCOCC(C)(N)c1noc(CCC(C)(C)C)n1
InChIInChI=1S/C12H23N3O2/c1-11(2,3)7-6-9-14-10(15-17-9)12(4,13)8-16-5/h6-8,13H2,1-5H3
InChIKeyNRHJOEWSPKCMIW-UHFFFAOYSA-N
MW241.33 g/mol
LogP1.87
Rot. Bonds5

About 2-[5-(3,3-dimethylbutyl)-1,2,4-oxadiazol-3-yl]-1-methoxypropan-2-amine

2-[5-(3,3-dimethylbutyl)-1,2,4-oxadiazol-3-yl]-1-methoxypropan-2-amine (PubChem CID 114212439) has the molecular formula C12H23N3O2 and a molecular weight of 241.33 g/mol. Its IUPAC name is 2-[5-(3,3-dimethylbutyl)-1,2,4-oxadiazol-3-yl]-1-methoxypropan-2-amine.

Molecular Properties

Compound Name2-[5-(3,3-dimethylbutyl)-1,2,4-oxadiazol-3-yl]-1-methoxypropan-2-amine
PubChem CID114212439
Molecular FormulaC12H23N3O2
Molecular Weight241.33 g/mol
Exact Mass241.18
IUPAC Name2-[5-(3,3-dimethylbutyl)-1,2,4-oxadiazol-3-yl]-1-methoxypropan-2-amine
SMILESCOCC(C)(N)c1noc(CCC(C)(C)C)n1
InChIInChI=1S/C12H23N3O2/c1-11(2,3)7-6-9-14-10(15-17-9)12(4,13)8-16-5/h6-8,13H2,1-5H3
InChIKeyNRHJOEWSPKCMIW-UHFFFAOYSA-N
XLogP1.87
TPSA74.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.33
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[5-(2-ethoxyethyl)-1,2,4-oxadiazol-3-yl]-1-methoxypropan-2-amine
CID 104636396
2-(5-heptyl-1,2,4-oxadiazol-3-yl)-1-methoxypropan-2-amine
CID 104636347
1-methoxy-2-[5-(methylsulfanylmethyl)-1,2,4-oxadiazol-3-yl]propan-2-amine
CID 104636505
1-methoxy-2-[5-(propoxymethyl)-1,2,4-oxadiazol-3-yl]propan-2-amine
CID 107940748
2-[5-(cyclobutylmethyl)-1,2,4-oxadiazol-3-yl]-1-methoxypropan-2-amine
CID 103166275
2-(5-propyl-1,2,4-oxadiazol-3-yl)pentan-2-amine
CID 43559532
2-(5-butyl-1,2,4-oxadiazol-3-yl)-1-propan-2-yloxypropan-2-amine
CID 104637288
2-(5-butan-2-yl-1,2,4-oxadiazol-3-yl)-1-methoxypropan-2-amine
CID 104636424
1-methoxy-2-[5-(2-methylsulfonylpropan-2-yl)-1,2,4-oxadiazol-3-yl]propan-2-amine
CID 104636589
1-methoxy-2-[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]propan-2-amine
CID 104636304
2-(5-cycloheptyl-1,2,4-oxadiazol-3-yl)-1-methoxypropan-2-amine
CID 104636584
1-methoxy-2-[5-(4-methylcyclohexyl)-1,2,4-oxadiazol-3-yl]propan-2-amine
CID 104636466

Frequently Asked Questions

What is the IUPAC name of 2-[5-(3,3-dimethylbutyl)-1,2,4-oxadiazol-3-yl]-1-methoxypropan-2-amine?
The IUPAC name of 2-[5-(3,3-dimethylbutyl)-1,2,4-oxadiazol-3-yl]-1-methoxypropan-2-amine (CID 114212439) is 2-[5-(3,3-dimethylbutyl)-1,2,4-oxadiazol-3-yl]-1-methoxypropan-2-amine.
What is the SMILES notation for 2-[5-(3,3-dimethylbutyl)-1,2,4-oxadiazol-3-yl]-1-methoxypropan-2-amine?
The canonical SMILES for 2-[5-(3,3-dimethylbutyl)-1,2,4-oxadiazol-3-yl]-1-methoxypropan-2-amine is COCC(C)(N)c1noc(CCC(C)(C)C)n1.
What is the InChIKey of 2-[5-(3,3-dimethylbutyl)-1,2,4-oxadiazol-3-yl]-1-methoxypropan-2-amine?
The InChIKey is NRHJOEWSPKCMIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3O2/c1-11(2,3)7-6-9-14-10(15-17-9)12(4,13)8-16-5/h6-8,13H2,1-5H3.
What are the key properties of 2-[5-(3,3-dimethylbutyl)-1,2,4-oxadiazol-3-yl]-1-methoxypropan-2-amine?
2-[5-(3,3-dimethylbutyl)-1,2,4-oxadiazol-3-yl]-1-methoxypropan-2-amine has a molecular weight of 241.33 g/mol, XLogP of 1.87, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(3,3-dimethylbutyl)-1,2,4-oxadiazol-3-yl]-1-methoxypropan-2-amine is sourced from PubChem (CID 114212439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).