2-methyl-4-[3-(oxan-2-ylmethyl)-1,2,4-oxadiazol-5-yl]butan-2-amine

C13H23N3O2 — CID 113391174

IUPAC2-methyl-4-[3-(oxan-2-ylmethyl)-1,2,4-oxadiazol-5-yl]butan-2-amine
SMILESCC(C)(N)CCc1nc(CC2CCCCO2)no1
InChIInChI=1S/C13H23N3O2/c1-13(2,14)7-6-12-15-11(16-18-12)9-10-5-3-4-8-17-10/h10H,3-9,14H2,1-2H3
InChIKeyBEALOEYAQGAAOP-UHFFFAOYSA-N
MW253.35 g/mol
LogP1.85
Rot. Bonds5

About 2-methyl-4-[3-(oxan-2-ylmethyl)-1,2,4-oxadiazol-5-yl]butan-2-amine

2-methyl-4-[3-(oxan-2-ylmethyl)-1,2,4-oxadiazol-5-yl]butan-2-amine (PubChem CID 113391174) has the molecular formula C13H23N3O2 and a molecular weight of 253.35 g/mol. Its IUPAC name is 2-methyl-4-[3-(oxan-2-ylmethyl)-1,2,4-oxadiazol-5-yl]butan-2-amine.

Molecular Properties

Compound Name2-methyl-4-[3-(oxan-2-ylmethyl)-1,2,4-oxadiazol-5-yl]butan-2-amine
PubChem CID113391174
Molecular FormulaC13H23N3O2
Molecular Weight253.35 g/mol
Exact Mass253.18
IUPAC Name2-methyl-4-[3-(oxan-2-ylmethyl)-1,2,4-oxadiazol-5-yl]butan-2-amine
SMILESCC(C)(N)CCc1nc(CC2CCCCO2)no1
InChIInChI=1S/C13H23N3O2/c1-13(2,14)7-6-12-15-11(16-18-12)9-10-5-3-4-8-17-10/h10H,3-9,14H2,1-2H3
InChIKeyBEALOEYAQGAAOP-UHFFFAOYSA-N
XLogP1.85
TPSA74.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.35
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3-(oxolan-2-ylmethyl)-1,2,4-oxadiazol-5-yl]propan-2-amine
CID 61265926
5-(3-chloropropyl)-3-(oxolan-2-ylmethyl)-1,2,4-oxadiazole
CID 43513448
3-methyl-1-[3-(oxan-2-ylmethyl)-1,2,4-oxadiazol-5-yl]butan-2-ol
CID 113391746
4-(3-cycloheptyl-1,2,4-oxadiazol-5-yl)-2-methylbutan-2-amine
CID 65390099
N,3,3-trimethyl-1-[3-(oxolan-2-ylmethyl)-1,2,4-oxadiazol-5-yl]butan-2-amine
CID 63347559
4-[3-(3-methoxypropyl)-1,2,4-oxadiazol-5-yl]-2-methylbutan-2-amine
CID 65095005
4-[3-[2-(dimethylamino)ethyl]-1,2,4-oxadiazol-5-yl]-2-methylbutan-2-amine
CID 115345411
2,2-dimethyl-1-[3-(oxolan-2-ylmethyl)-1,2,4-oxadiazol-5-yl]propan-1-amine
CID 43470381
4-[2-[3-(oxolan-2-ylmethyl)-1,2,4-oxadiazol-5-yl]ethyl]phenol
CID 45251452
2-methyl-4-[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]butan-2-amine
CID 62472533
1-[3-(oxan-2-ylmethyl)-1,2,4-oxadiazol-5-yl]cyclobutan-1-amine
CID 113391171
3-(oxan-2-ylmethyl)-5-piperidin-4-yl-1,2,4-oxadiazole
CID 113391173

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[3-(oxan-2-ylmethyl)-1,2,4-oxadiazol-5-yl]butan-2-amine?
The IUPAC name of 2-methyl-4-[3-(oxan-2-ylmethyl)-1,2,4-oxadiazol-5-yl]butan-2-amine (CID 113391174) is 2-methyl-4-[3-(oxan-2-ylmethyl)-1,2,4-oxadiazol-5-yl]butan-2-amine.
What is the SMILES notation for 2-methyl-4-[3-(oxan-2-ylmethyl)-1,2,4-oxadiazol-5-yl]butan-2-amine?
The canonical SMILES for 2-methyl-4-[3-(oxan-2-ylmethyl)-1,2,4-oxadiazol-5-yl]butan-2-amine is CC(C)(N)CCc1nc(CC2CCCCO2)no1.
What is the InChIKey of 2-methyl-4-[3-(oxan-2-ylmethyl)-1,2,4-oxadiazol-5-yl]butan-2-amine?
The InChIKey is BEALOEYAQGAAOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O2/c1-13(2,14)7-6-12-15-11(16-18-12)9-10-5-3-4-8-17-10/h10H,3-9,14H2,1-2H3.
What are the key properties of 2-methyl-4-[3-(oxan-2-ylmethyl)-1,2,4-oxadiazol-5-yl]butan-2-amine?
2-methyl-4-[3-(oxan-2-ylmethyl)-1,2,4-oxadiazol-5-yl]butan-2-amine has a molecular weight of 253.35 g/mol, XLogP of 1.85, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[3-(oxan-2-ylmethyl)-1,2,4-oxadiazol-5-yl]butan-2-amine is sourced from PubChem (CID 113391174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).