4-[2-[3-(oxan-3-yl)-1,2,4-oxadiazol-5-yl]propan-2-yl]aniline

C16H21N3O2 — CID 80549479

IUPAC4-[2-[3-(oxan-3-yl)-1,2,4-oxadiazol-5-yl]propan-2-yl]aniline
SMILESCC(C)(c1ccc(N)cc1)c1nc(C2CCCOC2)no1
InChIInChI=1S/C16H21N3O2/c1-16(2,12-5-7-13(17)8-6-12)15-18-14(19-21-15)11-4-3-9-20-10-11/h5-8,11H,3-4,9-10,17H2,1-2H3
InChIKeyVZTYIEXBWQMZOW-UHFFFAOYSA-N
MW287.36 g/mol
LogP2.87
Rot. Bonds3

About 4-[2-[3-(oxan-3-yl)-1,2,4-oxadiazol-5-yl]propan-2-yl]aniline

4-[2-[3-(oxan-3-yl)-1,2,4-oxadiazol-5-yl]propan-2-yl]aniline (PubChem CID 80549479) has the molecular formula C16H21N3O2 and a molecular weight of 287.36 g/mol. Its IUPAC name is 4-[2-[3-(oxan-3-yl)-1,2,4-oxadiazol-5-yl]propan-2-yl]aniline.

Molecular Properties

Compound Name4-[2-[3-(oxan-3-yl)-1,2,4-oxadiazol-5-yl]propan-2-yl]aniline
PubChem CID80549479
Molecular FormulaC16H21N3O2
Molecular Weight287.36 g/mol
Exact Mass287.16
IUPAC Name4-[2-[3-(oxan-3-yl)-1,2,4-oxadiazol-5-yl]propan-2-yl]aniline
SMILESCC(C)(c1ccc(N)cc1)c1nc(C2CCCOC2)no1
InChIInChI=1S/C16H21N3O2/c1-16(2,12-5-7-13(17)8-6-12)15-18-14(19-21-15)11-4-3-9-20-10-11/h5-8,11H,3-4,9-10,17H2,1-2H3
InChIKeyVZTYIEXBWQMZOW-UHFFFAOYSA-N
XLogP2.87
TPSA74.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[3-(oxan-3-yl)-1,2,4-oxadiazol-5-yl]propan-2-yl]aniline?
The IUPAC name of 4-[2-[3-(oxan-3-yl)-1,2,4-oxadiazol-5-yl]propan-2-yl]aniline (CID 80549479) is 4-[2-[3-(oxan-3-yl)-1,2,4-oxadiazol-5-yl]propan-2-yl]aniline.
What is the SMILES notation for 4-[2-[3-(oxan-3-yl)-1,2,4-oxadiazol-5-yl]propan-2-yl]aniline?
The canonical SMILES for 4-[2-[3-(oxan-3-yl)-1,2,4-oxadiazol-5-yl]propan-2-yl]aniline is CC(C)(c1ccc(N)cc1)c1nc(C2CCCOC2)no1.
What is the InChIKey of 4-[2-[3-(oxan-3-yl)-1,2,4-oxadiazol-5-yl]propan-2-yl]aniline?
The InChIKey is VZTYIEXBWQMZOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2/c1-16(2,12-5-7-13(17)8-6-12)15-18-14(19-21-15)11-4-3-9-20-10-11/h5-8,11H,3-4,9-10,17H2,1-2H3.
What are the key properties of 4-[2-[3-(oxan-3-yl)-1,2,4-oxadiazol-5-yl]propan-2-yl]aniline?
4-[2-[3-(oxan-3-yl)-1,2,4-oxadiazol-5-yl]propan-2-yl]aniline has a molecular weight of 287.36 g/mol, XLogP of 2.87, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[3-(oxan-3-yl)-1,2,4-oxadiazol-5-yl]propan-2-yl]aniline is sourced from PubChem (CID 80549479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).