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

C12H21N3O2 — CID 60837876

IUPACN-[[3-(oxolan-2-ylmethyl)-1,2,4-oxadiazol-5-yl]methyl]butan-2-amine
SMILESCCC(C)NCc1nc(CC2CCCO2)no1
InChIInChI=1S/C12H21N3O2/c1-3-9(2)13-8-12-14-11(15-17-12)7-10-5-4-6-16-10/h9-10,13H,3-8H2,1-2H3
InChIKeyFMZLRGNJTDXIAB-UHFFFAOYSA-N
MW239.32 g/mol
LogP1.68
Rot. Bonds6

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

N-[[3-(oxolan-2-ylmethyl)-1,2,4-oxadiazol-5-yl]methyl]butan-2-amine (PubChem CID 60837876) has the molecular formula C12H21N3O2 and a molecular weight of 239.32 g/mol. Its IUPAC name is N-[[3-(oxolan-2-ylmethyl)-1,2,4-oxadiazol-5-yl]methyl]butan-2-amine.

Molecular Properties

Compound NameN-[[3-(oxolan-2-ylmethyl)-1,2,4-oxadiazol-5-yl]methyl]butan-2-amine
PubChem CID60837876
Molecular FormulaC12H21N3O2
Molecular Weight239.32 g/mol
Exact Mass239.16
IUPAC NameN-[[3-(oxolan-2-ylmethyl)-1,2,4-oxadiazol-5-yl]methyl]butan-2-amine
SMILESCCC(C)NCc1nc(CC2CCCO2)no1
InChIInChI=1S/C12H21N3O2/c1-3-9(2)13-8-12-14-11(15-17-12)7-10-5-4-6-16-10/h9-10,13H,3-8H2,1-2H3
InChIKeyFMZLRGNJTDXIAB-UHFFFAOYSA-N
XLogP1.68
TPSA60.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.32
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[[3-(oxolan-2-ylmethyl)-1,2,4-oxadiazol-5-yl]methyl]butan-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[[3-(oxolan-2-ylmethyl)-1,2,4-oxadiazol-5-yl]methyl]butan-2-amine?
The IUPAC name of N-[[3-(oxolan-2-ylmethyl)-1,2,4-oxadiazol-5-yl]methyl]butan-2-amine (CID 60837876) is N-[[3-(oxolan-2-ylmethyl)-1,2,4-oxadiazol-5-yl]methyl]butan-2-amine.
What is the SMILES notation for N-[[3-(oxolan-2-ylmethyl)-1,2,4-oxadiazol-5-yl]methyl]butan-2-amine?
The canonical SMILES for N-[[3-(oxolan-2-ylmethyl)-1,2,4-oxadiazol-5-yl]methyl]butan-2-amine is CCC(C)NCc1nc(CC2CCCO2)no1.
What is the InChIKey of N-[[3-(oxolan-2-ylmethyl)-1,2,4-oxadiazol-5-yl]methyl]butan-2-amine?
The InChIKey is FMZLRGNJTDXIAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O2/c1-3-9(2)13-8-12-14-11(15-17-12)7-10-5-4-6-16-10/h9-10,13H,3-8H2,1-2H3.
What are the key properties of N-[[3-(oxolan-2-ylmethyl)-1,2,4-oxadiazol-5-yl]methyl]butan-2-amine?
N-[[3-(oxolan-2-ylmethyl)-1,2,4-oxadiazol-5-yl]methyl]butan-2-amine has a molecular weight of 239.32 g/mol, XLogP of 1.68, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(oxolan-2-ylmethyl)-1,2,4-oxadiazol-5-yl]methyl]butan-2-amine is sourced from PubChem (CID 60837876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).