(1R)-1-[3-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,2,4-oxadiazol-5-yl]propan-1-amine

C13H15N3O3 — CID 104915342

IUPAC(1R)-1-[3-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,2,4-oxadiazol-5-yl]propan-1-amine
SMILESCC[C@@H](N)c1nc(C2COc3ccccc3O2)no1
InChIInChI=1S/C13H15N3O3/c1-2-8(14)13-15-12(16-19-13)11-7-17-9-5-3-4-6-10(9)18-11/h3-6,8,11H,2,7,14H2,1H3/t8-,11?/m1/s1
InChIKeyZTNZPOOPJWWZEF-RZZZFEHKSA-N
MW261.28 g/mol
LogP1.99
Rot. Bonds3

About (1R)-1-[3-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,2,4-oxadiazol-5-yl]propan-1-amine

(1R)-1-[3-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,2,4-oxadiazol-5-yl]propan-1-amine (PubChem CID 104915342) has the molecular formula C13H15N3O3 and a molecular weight of 261.28 g/mol. Its IUPAC name is (1R)-1-[3-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,2,4-oxadiazol-5-yl]propan-1-amine.

Molecular Properties

Compound Name(1R)-1-[3-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,2,4-oxadiazol-5-yl]propan-1-amine
PubChem CID104915342
Molecular FormulaC13H15N3O3
Molecular Weight261.28 g/mol
Exact Mass261.11
IUPAC Name(1R)-1-[3-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,2,4-oxadiazol-5-yl]propan-1-amine
SMILESCC[C@@H](N)c1nc(C2COc3ccccc3O2)no1
InChIInChI=1S/C13H15N3O3/c1-2-8(14)13-15-12(16-19-13)11-7-17-9-5-3-4-6-10(9)18-11/h3-6,8,11H,2,7,14H2,1H3/t8-,11?/m1/s1
InChIKeyZTNZPOOPJWWZEF-RZZZFEHKSA-N
XLogP1.99
TPSA83.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-(1-chloroethyl)-3-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,2,4-oxadiazole
CID 65353525
(1R)-1-[3-(2,3-dihydro-1-benzofuran-2-yl)-1,2,4-oxadiazol-5-yl]butan-1-amine
CID 107565525
1-[3-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,2,4-oxadiazol-5-yl]butan-2-one
CID 65351994
1-[3-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1,2,4-oxadiazol-5-yl]propan-1-amine
CID 64981821
N-tert-butyl-3-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,2,4-oxadiazol-5-amine
CID 65351587
(1R)-1-[3-(2,3-dihydro-1,4-benzoxathiin-2-yl)-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpropan-1-amine
CID 106600436
1-[3-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,2,4-oxadiazol-5-yl]cyclobutan-1-amine
CID 81164247
1-[3-(2,3-dihydro-1H-inden-1-yl)-1,2,4-oxadiazol-5-yl]propan-1-amine
CID 65408598
4-[3-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,2,4-oxadiazol-5-yl]butan-2-one
CID 65352142
1-[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,2,4-oxadiazol-3-yl]propan-1-ol
CID 103096202
3-(2,3-dihydro-1,4-benzodioxin-3-yl)-5-ethyl-1H-1,2,4-triazole
CID 61277728
[2-(2,3-dihydro-1,4-benzodioxin-3-yl)-4,6-dimethylpyrimidin-5-yl]methanamine
CID 65351595

Frequently Asked Questions

What is the IUPAC name of (1R)-1-[3-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,2,4-oxadiazol-5-yl]propan-1-amine?
The IUPAC name of (1R)-1-[3-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,2,4-oxadiazol-5-yl]propan-1-amine (CID 104915342) is (1R)-1-[3-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,2,4-oxadiazol-5-yl]propan-1-amine.
What is the SMILES notation for (1R)-1-[3-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,2,4-oxadiazol-5-yl]propan-1-amine?
The canonical SMILES for (1R)-1-[3-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,2,4-oxadiazol-5-yl]propan-1-amine is CC[C@@H](N)c1nc(C2COc3ccccc3O2)no1.
What is the InChIKey of (1R)-1-[3-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,2,4-oxadiazol-5-yl]propan-1-amine?
The InChIKey is ZTNZPOOPJWWZEF-RZZZFEHKSA-N. The full InChI is InChI=1S/C13H15N3O3/c1-2-8(14)13-15-12(16-19-13)11-7-17-9-5-3-4-6-10(9)18-11/h3-6,8,11H,2,7,14H2,1H3/t8-,11?/m1/s1.
What are the key properties of (1R)-1-[3-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,2,4-oxadiazol-5-yl]propan-1-amine?
(1R)-1-[3-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,2,4-oxadiazol-5-yl]propan-1-amine has a molecular weight of 261.28 g/mol, XLogP of 1.99, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[3-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,2,4-oxadiazol-5-yl]propan-1-amine is sourced from PubChem (CID 104915342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).