N-[[5-(2-bicyclo[2.2.1]heptanylmethyl)-1,2,4-oxadiazol-3-yl]methyl]ethanamine

C13H21N3O — CID 55065238

IUPACN-[[5-(2-bicyclo[2.2.1]heptanylmethyl)-1,2,4-oxadiazol-3-yl]methyl]ethanamine
SMILESCCNCc1noc(CC2CC3CCC2C3)n1
InChIInChI=1S/C13H21N3O/c1-2-14-8-12-15-13(17-16-12)7-11-6-9-3-4-10(11)5-9/h9-11,14H,2-8H2,1H3
InChIKeyPPNVGLPQNTXSCO-UHFFFAOYSA-N
MW235.33 g/mol
LogP2.16
Rot. Bonds5

About N-[[5-(2-bicyclo[2.2.1]heptanylmethyl)-1,2,4-oxadiazol-3-yl]methyl]ethanamine

N-[[5-(2-bicyclo[2.2.1]heptanylmethyl)-1,2,4-oxadiazol-3-yl]methyl]ethanamine (PubChem CID 55065238) has the molecular formula C13H21N3O and a molecular weight of 235.33 g/mol. Its IUPAC name is N-[[5-(2-bicyclo[2.2.1]heptanylmethyl)-1,2,4-oxadiazol-3-yl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[5-(2-bicyclo[2.2.1]heptanylmethyl)-1,2,4-oxadiazol-3-yl]methyl]ethanamine
PubChem CID55065238
Molecular FormulaC13H21N3O
Molecular Weight235.33 g/mol
Exact Mass235.17
IUPAC NameN-[[5-(2-bicyclo[2.2.1]heptanylmethyl)-1,2,4-oxadiazol-3-yl]methyl]ethanamine
SMILESCCNCc1noc(CC2CC3CCC2C3)n1
InChIInChI=1S/C13H21N3O/c1-2-14-8-12-15-13(17-16-12)7-11-6-9-3-4-10(11)5-9/h9-11,14H,2-8H2,1H3
InChIKeyPPNVGLPQNTXSCO-UHFFFAOYSA-N
XLogP2.16
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[5-(2-bicyclo[2.2.1]heptanylmethyl)-1,2,4-oxadiazol-3-yl]methyl]ethanamine?
The IUPAC name of N-[[5-(2-bicyclo[2.2.1]heptanylmethyl)-1,2,4-oxadiazol-3-yl]methyl]ethanamine (CID 55065238) is N-[[5-(2-bicyclo[2.2.1]heptanylmethyl)-1,2,4-oxadiazol-3-yl]methyl]ethanamine.
What is the SMILES notation for N-[[5-(2-bicyclo[2.2.1]heptanylmethyl)-1,2,4-oxadiazol-3-yl]methyl]ethanamine?
The canonical SMILES for N-[[5-(2-bicyclo[2.2.1]heptanylmethyl)-1,2,4-oxadiazol-3-yl]methyl]ethanamine is CCNCc1noc(CC2CC3CCC2C3)n1.
What is the InChIKey of N-[[5-(2-bicyclo[2.2.1]heptanylmethyl)-1,2,4-oxadiazol-3-yl]methyl]ethanamine?
The InChIKey is PPNVGLPQNTXSCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O/c1-2-14-8-12-15-13(17-16-12)7-11-6-9-3-4-10(11)5-9/h9-11,14H,2-8H2,1H3.
What are the key properties of N-[[5-(2-bicyclo[2.2.1]heptanylmethyl)-1,2,4-oxadiazol-3-yl]methyl]ethanamine?
N-[[5-(2-bicyclo[2.2.1]heptanylmethyl)-1,2,4-oxadiazol-3-yl]methyl]ethanamine has a molecular weight of 235.33 g/mol, XLogP of 2.16, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(2-bicyclo[2.2.1]heptanylmethyl)-1,2,4-oxadiazol-3-yl]methyl]ethanamine is sourced from PubChem (CID 55065238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).