1-[5-(2-bicyclo[2.2.1]heptanyl)-1,2,4-oxadiazol-3-yl]butan-2-amine

C13H21N3O — CID 55101607

IUPAC1-[5-(2-bicyclo[2.2.1]heptanyl)-1,2,4-oxadiazol-3-yl]butan-2-amine
SMILESCCC(N)Cc1noc(C2CC3CCC2C3)n1
InChIInChI=1S/C13H21N3O/c1-2-10(14)7-12-15-13(17-16-12)11-6-8-3-4-9(11)5-8/h8-11H,2-7,14H2,1H3
InChIKeyVMXWLDQRXCPANS-UHFFFAOYSA-N
MW235.33 g/mol
LogP2.25
Rot. Bonds4

About 1-[5-(2-bicyclo[2.2.1]heptanyl)-1,2,4-oxadiazol-3-yl]butan-2-amine

1-[5-(2-bicyclo[2.2.1]heptanyl)-1,2,4-oxadiazol-3-yl]butan-2-amine (PubChem CID 55101607) has the molecular formula C13H21N3O and a molecular weight of 235.33 g/mol. Its IUPAC name is 1-[5-(2-bicyclo[2.2.1]heptanyl)-1,2,4-oxadiazol-3-yl]butan-2-amine.

Molecular Properties

Compound Name1-[5-(2-bicyclo[2.2.1]heptanyl)-1,2,4-oxadiazol-3-yl]butan-2-amine
PubChem CID55101607
Molecular FormulaC13H21N3O
Molecular Weight235.33 g/mol
Exact Mass235.17
IUPAC Name1-[5-(2-bicyclo[2.2.1]heptanyl)-1,2,4-oxadiazol-3-yl]butan-2-amine
SMILESCCC(N)Cc1noc(C2CC3CCC2C3)n1
InChIInChI=1S/C13H21N3O/c1-2-10(14)7-12-15-13(17-16-12)11-6-8-3-4-9(11)5-8/h8-11H,2-7,14H2,1H3
InChIKeyVMXWLDQRXCPANS-UHFFFAOYSA-N
XLogP2.25
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(2-bicyclo[2.2.1]heptanyl)-1,2,4-oxadiazol-3-yl]butan-2-amine?
The IUPAC name of 1-[5-(2-bicyclo[2.2.1]heptanyl)-1,2,4-oxadiazol-3-yl]butan-2-amine (CID 55101607) is 1-[5-(2-bicyclo[2.2.1]heptanyl)-1,2,4-oxadiazol-3-yl]butan-2-amine.
What is the SMILES notation for 1-[5-(2-bicyclo[2.2.1]heptanyl)-1,2,4-oxadiazol-3-yl]butan-2-amine?
The canonical SMILES for 1-[5-(2-bicyclo[2.2.1]heptanyl)-1,2,4-oxadiazol-3-yl]butan-2-amine is CCC(N)Cc1noc(C2CC3CCC2C3)n1.
What is the InChIKey of 1-[5-(2-bicyclo[2.2.1]heptanyl)-1,2,4-oxadiazol-3-yl]butan-2-amine?
The InChIKey is VMXWLDQRXCPANS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O/c1-2-10(14)7-12-15-13(17-16-12)11-6-8-3-4-9(11)5-8/h8-11H,2-7,14H2,1H3.
What are the key properties of 1-[5-(2-bicyclo[2.2.1]heptanyl)-1,2,4-oxadiazol-3-yl]butan-2-amine?
1-[5-(2-bicyclo[2.2.1]heptanyl)-1,2,4-oxadiazol-3-yl]butan-2-amine has a molecular weight of 235.33 g/mol, XLogP of 2.25, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(2-bicyclo[2.2.1]heptanyl)-1,2,4-oxadiazol-3-yl]butan-2-amine is sourced from PubChem (CID 55101607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).