4-[3-(oxan-4-yl)-1,2,4-oxadiazol-5-yl]oxan-4-amine;hydrochloride

C12H20ClN3O3 — CID 138039477

IUPAC4-[3-(oxan-4-yl)-1,2,4-oxadiazol-5-yl]oxan-4-amine;hydrochloride
SMILESCl.NC1(c2nc(C3CCOCC3)no2)CCOCC1
InChIInChI=1S/C12H19N3O3.ClH/c13-12(3-7-17-8-4-12)11-14-10(15-18-11)9-1-5-16-6-2-9;/h9H,1-8,13H2;1H
InChIKeyBYCZHZXPXTVSSH-UHFFFAOYSA-N
MW289.76 g/mol
LogP1.35
Rot. Bonds2

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

4-[3-(oxan-4-yl)-1,2,4-oxadiazol-5-yl]oxan-4-amine;hydrochloride (PubChem CID 138039477) has the molecular formula C12H20ClN3O3 and a molecular weight of 289.76 g/mol. Its IUPAC name is 4-[3-(oxan-4-yl)-1,2,4-oxadiazol-5-yl]oxan-4-amine;hydrochloride.

Molecular Properties

Compound Name4-[3-(oxan-4-yl)-1,2,4-oxadiazol-5-yl]oxan-4-amine;hydrochloride
PubChem CID138039477
Molecular FormulaC12H20ClN3O3
Molecular Weight289.76 g/mol
Exact Mass289.12
IUPAC Name4-[3-(oxan-4-yl)-1,2,4-oxadiazol-5-yl]oxan-4-amine;hydrochloride
SMILESCl.NC1(c2nc(C3CCOCC3)no2)CCOCC1
InChIInChI=1S/C12H19N3O3.ClH/c13-12(3-7-17-8-4-12)11-14-10(15-18-11)9-1-5-16-6-2-9;/h9H,1-8,13H2;1H
InChIKeyBYCZHZXPXTVSSH-UHFFFAOYSA-N
XLogP1.35
TPSA83.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.76
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(oxan-4-yl)-1,2,4-oxadiazol-5-yl]oxan-4-amine;hydrochloride?
The IUPAC name of 4-[3-(oxan-4-yl)-1,2,4-oxadiazol-5-yl]oxan-4-amine;hydrochloride (CID 138039477) is 4-[3-(oxan-4-yl)-1,2,4-oxadiazol-5-yl]oxan-4-amine;hydrochloride.
What is the SMILES notation for 4-[3-(oxan-4-yl)-1,2,4-oxadiazol-5-yl]oxan-4-amine;hydrochloride?
The canonical SMILES for 4-[3-(oxan-4-yl)-1,2,4-oxadiazol-5-yl]oxan-4-amine;hydrochloride is Cl.NC1(c2nc(C3CCOCC3)no2)CCOCC1.
What is the InChIKey of 4-[3-(oxan-4-yl)-1,2,4-oxadiazol-5-yl]oxan-4-amine;hydrochloride?
The InChIKey is BYCZHZXPXTVSSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O3.ClH/c13-12(3-7-17-8-4-12)11-14-10(15-18-11)9-1-5-16-6-2-9;/h9H,1-8,13H2;1H.
What are the key properties of 4-[3-(oxan-4-yl)-1,2,4-oxadiazol-5-yl]oxan-4-amine;hydrochloride?
4-[3-(oxan-4-yl)-1,2,4-oxadiazol-5-yl]oxan-4-amine;hydrochloride has a molecular weight of 289.76 g/mol, XLogP of 1.35, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(oxan-4-yl)-1,2,4-oxadiazol-5-yl]oxan-4-amine;hydrochloride is sourced from PubChem (CID 138039477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).