N-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,2,4-oxadiazol-3-yl]methyl]cyclopropanamine

C14H15N3O3 — CID 62342567

IUPACN-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,2,4-oxadiazol-3-yl]methyl]cyclopropanamine
SMILESc1ccc2c(c1)OCC(c1nc(CNC3CC3)no1)O2
InChIInChI=1S/C14H15N3O3/c1-2-4-11-10(3-1)18-8-12(19-11)14-16-13(17-20-14)7-15-9-5-6-9/h1-4,9,12,15H,5-8H2
InChIKeyPPEYCFHOALEILR-UHFFFAOYSA-N
MW273.29 g/mol
LogP1.83
Rot. Bonds4

About N-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,2,4-oxadiazol-3-yl]methyl]cyclopropanamine

N-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,2,4-oxadiazol-3-yl]methyl]cyclopropanamine (PubChem CID 62342567) has the molecular formula C14H15N3O3 and a molecular weight of 273.29 g/mol. Its IUPAC name is N-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,2,4-oxadiazol-3-yl]methyl]cyclopropanamine.

Molecular Properties

Compound NameN-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,2,4-oxadiazol-3-yl]methyl]cyclopropanamine
PubChem CID62342567
Molecular FormulaC14H15N3O3
Molecular Weight273.29 g/mol
Exact Mass273.11
IUPAC NameN-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,2,4-oxadiazol-3-yl]methyl]cyclopropanamine
SMILESc1ccc2c(c1)OCC(c1nc(CNC3CC3)no1)O2
InChIInChI=1S/C14H15N3O3/c1-2-4-11-10(3-1)18-8-12(19-11)14-16-13(17-20-14)7-15-9-5-6-9/h1-4,9,12,15H,5-8H2
InChIKeyPPEYCFHOALEILR-UHFFFAOYSA-N
XLogP1.83
TPSA69.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.29
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,2,4-oxadiazol-3-yl]methyl]cyclopropanamine?
The IUPAC name of N-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,2,4-oxadiazol-3-yl]methyl]cyclopropanamine (CID 62342567) is N-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,2,4-oxadiazol-3-yl]methyl]cyclopropanamine.
What is the SMILES notation for N-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,2,4-oxadiazol-3-yl]methyl]cyclopropanamine?
The canonical SMILES for N-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,2,4-oxadiazol-3-yl]methyl]cyclopropanamine is c1ccc2c(c1)OCC(c1nc(CNC3CC3)no1)O2.
What is the InChIKey of N-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,2,4-oxadiazol-3-yl]methyl]cyclopropanamine?
The InChIKey is PPEYCFHOALEILR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O3/c1-2-4-11-10(3-1)18-8-12(19-11)14-16-13(17-20-14)7-15-9-5-6-9/h1-4,9,12,15H,5-8H2.
What are the key properties of N-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,2,4-oxadiazol-3-yl]methyl]cyclopropanamine?
N-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,2,4-oxadiazol-3-yl]methyl]cyclopropanamine has a molecular weight of 273.29 g/mol, XLogP of 1.83, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,2,4-oxadiazol-3-yl]methyl]cyclopropanamine is sourced from PubChem (CID 62342567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).