2-[3-(1,4-dioxan-2-yl)-1,2,4-oxadiazol-5-yl]-1-phenylethanamine

C14H17N3O3 — CID 65353018

IUPAC2-[3-(1,4-dioxan-2-yl)-1,2,4-oxadiazol-5-yl]-1-phenylethanamine
SMILESNC(Cc1nc(C2COCCO2)no1)c1ccccc1
InChIInChI=1S/C14H17N3O3/c15-11(10-4-2-1-3-5-10)8-13-16-14(17-20-13)12-9-18-6-7-19-12/h1-5,11-12H,6-9,15H2
InChIKeyJRZYSBSQWMHIKU-UHFFFAOYSA-N
MW275.31 g/mol
LogP1.40
Rot. Bonds4

About 2-[3-(1,4-dioxan-2-yl)-1,2,4-oxadiazol-5-yl]-1-phenylethanamine

2-[3-(1,4-dioxan-2-yl)-1,2,4-oxadiazol-5-yl]-1-phenylethanamine (PubChem CID 65353018) has the molecular formula C14H17N3O3 and a molecular weight of 275.31 g/mol. Its IUPAC name is 2-[3-(1,4-dioxan-2-yl)-1,2,4-oxadiazol-5-yl]-1-phenylethanamine.

Molecular Properties

Compound Name2-[3-(1,4-dioxan-2-yl)-1,2,4-oxadiazol-5-yl]-1-phenylethanamine
PubChem CID65353018
Molecular FormulaC14H17N3O3
Molecular Weight275.31 g/mol
Exact Mass275.13
IUPAC Name2-[3-(1,4-dioxan-2-yl)-1,2,4-oxadiazol-5-yl]-1-phenylethanamine
SMILESNC(Cc1nc(C2COCCO2)no1)c1ccccc1
InChIInChI=1S/C14H17N3O3/c15-11(10-4-2-1-3-5-10)8-13-16-14(17-20-13)12-9-18-6-7-19-12/h1-5,11-12H,6-9,15H2
InChIKeyJRZYSBSQWMHIKU-UHFFFAOYSA-N
XLogP1.40
TPSA83.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.31
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[3-(4-methylmorpholin-2-yl)-1,2,4-oxadiazol-5-yl]-1-phenylethanamine
CID 79071831
2-[[3-(1,4-dioxan-2-yl)-1,2,4-oxadiazol-5-yl]methyl]aniline
CID 65353536
2-[[3-(1,4-dioxan-2-yl)-1,2,4-oxadiazol-5-yl]methyl]phenol
CID 115826071
2-[[3-(1,4-dioxan-2-yl)-1,2,4-oxadiazol-5-yl]methyl]butan-1-amine
CID 114286517
3-[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]-1-phenylpropan-1-amine
CID 79962025
1-[3-(1,4-dioxan-2-yl)-1,2,4-oxadiazol-5-yl]-3-methoxypropan-2-ol
CID 65351655
1-[3-(1,4-dioxan-2-yl)-1,2,4-oxadiazol-5-yl]-3-methylbutan-2-one
CID 65351798
2-[3-(4-methylmorpholin-2-yl)-1,2,4-oxadiazol-5-yl]-1-phenylethanol
CID 79094042
3-[2-[3-(1,4-dioxan-2-yl)-1,2,4-oxadiazol-5-yl]ethyl]hexan-1-amine
CID 65353320
[6-[3-(1,4-dioxan-2-yl)-1,2,4-oxadiazol-5-yl]-3-pyridinyl]methanamine
CID 114286577
1-[3-(1,4-dioxan-2-yl)-1,2,4-oxadiazol-5-yl]pentan-2-one
CID 65351704
2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-phenylethanamine
CID 43102262

Frequently Asked Questions

What is the IUPAC name of 2-[3-(1,4-dioxan-2-yl)-1,2,4-oxadiazol-5-yl]-1-phenylethanamine?
The IUPAC name of 2-[3-(1,4-dioxan-2-yl)-1,2,4-oxadiazol-5-yl]-1-phenylethanamine (CID 65353018) is 2-[3-(1,4-dioxan-2-yl)-1,2,4-oxadiazol-5-yl]-1-phenylethanamine.
What is the SMILES notation for 2-[3-(1,4-dioxan-2-yl)-1,2,4-oxadiazol-5-yl]-1-phenylethanamine?
The canonical SMILES for 2-[3-(1,4-dioxan-2-yl)-1,2,4-oxadiazol-5-yl]-1-phenylethanamine is NC(Cc1nc(C2COCCO2)no1)c1ccccc1.
What is the InChIKey of 2-[3-(1,4-dioxan-2-yl)-1,2,4-oxadiazol-5-yl]-1-phenylethanamine?
The InChIKey is JRZYSBSQWMHIKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O3/c15-11(10-4-2-1-3-5-10)8-13-16-14(17-20-13)12-9-18-6-7-19-12/h1-5,11-12H,6-9,15H2.
What are the key properties of 2-[3-(1,4-dioxan-2-yl)-1,2,4-oxadiazol-5-yl]-1-phenylethanamine?
2-[3-(1,4-dioxan-2-yl)-1,2,4-oxadiazol-5-yl]-1-phenylethanamine has a molecular weight of 275.31 g/mol, XLogP of 1.40, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1,4-dioxan-2-yl)-1,2,4-oxadiazol-5-yl]-1-phenylethanamine is sourced from PubChem (CID 65353018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).