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

C12H21N3O2 — CID 65329040

IUPAC3-methyl-1-[3-(oxan-4-yl)-1,2,4-oxadiazol-5-yl]butan-1-amine
SMILESCC(C)CC(N)c1nc(C2CCOCC2)no1
InChIInChI=1S/C12H21N3O2/c1-8(2)7-10(13)12-14-11(15-17-12)9-3-5-16-6-4-9/h8-10H,3-7,13H2,1-2H3
InChIKeyMFSFOCZNMHBHDM-UHFFFAOYSA-N
MW239.32 g/mol
LogP2.01
Rot. Bonds4

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

3-methyl-1-[3-(oxan-4-yl)-1,2,4-oxadiazol-5-yl]butan-1-amine (PubChem CID 65329040) has the molecular formula C12H21N3O2 and a molecular weight of 239.32 g/mol. Its IUPAC name is 3-methyl-1-[3-(oxan-4-yl)-1,2,4-oxadiazol-5-yl]butan-1-amine.

Molecular Properties

Compound Name3-methyl-1-[3-(oxan-4-yl)-1,2,4-oxadiazol-5-yl]butan-1-amine
PubChem CID65329040
Molecular FormulaC12H21N3O2
Molecular Weight239.32 g/mol
Exact Mass239.16
IUPAC Name3-methyl-1-[3-(oxan-4-yl)-1,2,4-oxadiazol-5-yl]butan-1-amine
SMILESCC(C)CC(N)c1nc(C2CCOCC2)no1
InChIInChI=1S/C12H21N3O2/c1-8(2)7-10(13)12-14-11(15-17-12)9-3-5-16-6-4-9/h8-10H,3-7,13H2,1-2H3
InChIKeyMFSFOCZNMHBHDM-UHFFFAOYSA-N
XLogP2.01
TPSA74.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.32
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[3-(oxan-4-yl)-1,2,4-oxadiazol-5-yl]butan-1-amine?
The IUPAC name of 3-methyl-1-[3-(oxan-4-yl)-1,2,4-oxadiazol-5-yl]butan-1-amine (CID 65329040) is 3-methyl-1-[3-(oxan-4-yl)-1,2,4-oxadiazol-5-yl]butan-1-amine.
What is the SMILES notation for 3-methyl-1-[3-(oxan-4-yl)-1,2,4-oxadiazol-5-yl]butan-1-amine?
The canonical SMILES for 3-methyl-1-[3-(oxan-4-yl)-1,2,4-oxadiazol-5-yl]butan-1-amine is CC(C)CC(N)c1nc(C2CCOCC2)no1.
What is the InChIKey of 3-methyl-1-[3-(oxan-4-yl)-1,2,4-oxadiazol-5-yl]butan-1-amine?
The InChIKey is MFSFOCZNMHBHDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O2/c1-8(2)7-10(13)12-14-11(15-17-12)9-3-5-16-6-4-9/h8-10H,3-7,13H2,1-2H3.
What are the key properties of 3-methyl-1-[3-(oxan-4-yl)-1,2,4-oxadiazol-5-yl]butan-1-amine?
3-methyl-1-[3-(oxan-4-yl)-1,2,4-oxadiazol-5-yl]butan-1-amine has a molecular weight of 239.32 g/mol, XLogP of 2.01, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[3-(oxan-4-yl)-1,2,4-oxadiazol-5-yl]butan-1-amine is sourced from PubChem (CID 65329040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).