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

C13H22ClN3O2 — CID 71756854

IUPAC1-[5-(oxolan-3-yl)-1,2,4-oxadiazol-3-yl]cycloheptan-1-amine;hydrochloride
SMILESCl.NC1(c2noc(C3CCOC3)n2)CCCCCC1
InChIInChI=1S/C13H21N3O2.ClH/c14-13(6-3-1-2-4-7-13)12-15-11(18-16-12)10-5-8-17-9-10;/h10H,1-9,14H2;1H
InChIKeyACAJEJJNZUPBRE-UHFFFAOYSA-N
MW287.79 g/mol
LogP2.50
Rot. Bonds2

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

1-[5-(oxolan-3-yl)-1,2,4-oxadiazol-3-yl]cycloheptan-1-amine;hydrochloride (PubChem CID 71756854) has the molecular formula C13H22ClN3O2 and a molecular weight of 287.79 g/mol. Its IUPAC name is 1-[5-(oxolan-3-yl)-1,2,4-oxadiazol-3-yl]cycloheptan-1-amine;hydrochloride.

Molecular Properties

Compound Name1-[5-(oxolan-3-yl)-1,2,4-oxadiazol-3-yl]cycloheptan-1-amine;hydrochloride
PubChem CID71756854
Molecular FormulaC13H22ClN3O2
Molecular Weight287.79 g/mol
Exact Mass287.14
IUPAC Name1-[5-(oxolan-3-yl)-1,2,4-oxadiazol-3-yl]cycloheptan-1-amine;hydrochloride
SMILESCl.NC1(c2noc(C3CCOC3)n2)CCCCCC1
InChIInChI=1S/C13H21N3O2.ClH/c14-13(6-3-1-2-4-7-13)12-15-11(18-16-12)10-5-8-17-9-10;/h10H,1-9,14H2;1H
InChIKeyACAJEJJNZUPBRE-UHFFFAOYSA-N
XLogP2.50
TPSA74.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.79
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(oxolan-3-yl)-1,2,4-oxadiazol-3-yl]cycloheptan-1-amine;hydrochloride?
The IUPAC name of 1-[5-(oxolan-3-yl)-1,2,4-oxadiazol-3-yl]cycloheptan-1-amine;hydrochloride (CID 71756854) is 1-[5-(oxolan-3-yl)-1,2,4-oxadiazol-3-yl]cycloheptan-1-amine;hydrochloride.
What is the SMILES notation for 1-[5-(oxolan-3-yl)-1,2,4-oxadiazol-3-yl]cycloheptan-1-amine;hydrochloride?
The canonical SMILES for 1-[5-(oxolan-3-yl)-1,2,4-oxadiazol-3-yl]cycloheptan-1-amine;hydrochloride is Cl.NC1(c2noc(C3CCOC3)n2)CCCCCC1.
What is the InChIKey of 1-[5-(oxolan-3-yl)-1,2,4-oxadiazol-3-yl]cycloheptan-1-amine;hydrochloride?
The InChIKey is ACAJEJJNZUPBRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O2.ClH/c14-13(6-3-1-2-4-7-13)12-15-11(18-16-12)10-5-8-17-9-10;/h10H,1-9,14H2;1H.
What are the key properties of 1-[5-(oxolan-3-yl)-1,2,4-oxadiazol-3-yl]cycloheptan-1-amine;hydrochloride?
1-[5-(oxolan-3-yl)-1,2,4-oxadiazol-3-yl]cycloheptan-1-amine;hydrochloride has a molecular weight of 287.79 g/mol, XLogP of 2.50, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(oxolan-3-yl)-1,2,4-oxadiazol-3-yl]cycloheptan-1-amine;hydrochloride is sourced from PubChem (CID 71756854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).