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

C16H23N3O2 — CID 116704439

IUPAC4-[1-[3-(2-ethoxypropan-2-yl)-1,2,4-oxadiazol-5-yl]propan-2-yl]aniline
SMILESCCOC(C)(C)c1noc(CC(C)c2ccc(N)cc2)n1
InChIInChI=1S/C16H23N3O2/c1-5-20-16(3,4)15-18-14(21-19-15)10-11(2)12-6-8-13(17)9-7-12/h6-9,11H,5,10,17H2,1-4H3
InChIKeyBFIHRWUZWZWSOG-UHFFFAOYSA-N
MW289.38 g/mol
LogP3.27
Rot. Bonds6

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

4-[1-[3-(2-ethoxypropan-2-yl)-1,2,4-oxadiazol-5-yl]propan-2-yl]aniline (PubChem CID 116704439) has the molecular formula C16H23N3O2 and a molecular weight of 289.38 g/mol. Its IUPAC name is 4-[1-[3-(2-ethoxypropan-2-yl)-1,2,4-oxadiazol-5-yl]propan-2-yl]aniline.

Molecular Properties

Compound Name4-[1-[3-(2-ethoxypropan-2-yl)-1,2,4-oxadiazol-5-yl]propan-2-yl]aniline
PubChem CID116704439
Molecular FormulaC16H23N3O2
Molecular Weight289.38 g/mol
Exact Mass289.18
IUPAC Name4-[1-[3-(2-ethoxypropan-2-yl)-1,2,4-oxadiazol-5-yl]propan-2-yl]aniline
SMILESCCOC(C)(C)c1noc(CC(C)c2ccc(N)cc2)n1
InChIInChI=1S/C16H23N3O2/c1-5-20-16(3,4)15-18-14(21-19-15)10-11(2)12-6-8-13(17)9-7-12/h6-9,11H,5,10,17H2,1-4H3
InChIKeyBFIHRWUZWZWSOG-UHFFFAOYSA-N
XLogP3.27
TPSA74.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[1-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]propan-2-yl]aniline
CID 104503214
1-[3-(2-ethoxypropan-2-yl)-1,2,4-oxadiazol-5-yl]butan-2-amine
CID 116704420
1-[3-(2-ethoxypropan-2-yl)-1,2,4-oxadiazol-5-yl]-N-methylpropan-2-amine
CID 116733624
1-[3-(2-ethoxypropan-2-yl)-1,2,4-oxadiazol-5-yl]-N-ethyl-3-methylbutan-2-amine
CID 116733616
4-[1-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]propan-2-yl]aniline
CID 104503164
1-[3-(2-ethoxypropan-2-yl)-1,2,4-oxadiazol-5-yl]-N-ethyl-4-methylpentan-2-amine
CID 116733645
4-[1-[3-(ethylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]propan-2-yl]aniline
CID 104503178
1-cyclopropyl-2-[3-(2-ethoxypropan-2-yl)-1,2,4-oxadiazol-5-yl]ethanol
CID 116732991
2-[3-(2-ethoxypropan-2-yl)-1,2,4-oxadiazol-5-yl]acetonitrile
CID 106527167
4-[1-[3-(2-methylfuran-3-yl)-1,2,4-oxadiazol-5-yl]propan-2-yl]aniline
CID 104788807
4-[1-(3-pyrazin-2-yl-1,2,4-oxadiazol-5-yl)propan-2-yl]aniline
CID 104503160
1-[[3-(2-ethoxypropan-2-yl)-1,2,4-oxadiazol-5-yl]methyl]cyclohexan-1-amine
CID 116704464

Frequently Asked Questions

What is the IUPAC name of 4-[1-[3-(2-ethoxypropan-2-yl)-1,2,4-oxadiazol-5-yl]propan-2-yl]aniline?
The IUPAC name of 4-[1-[3-(2-ethoxypropan-2-yl)-1,2,4-oxadiazol-5-yl]propan-2-yl]aniline (CID 116704439) is 4-[1-[3-(2-ethoxypropan-2-yl)-1,2,4-oxadiazol-5-yl]propan-2-yl]aniline.
What is the SMILES notation for 4-[1-[3-(2-ethoxypropan-2-yl)-1,2,4-oxadiazol-5-yl]propan-2-yl]aniline?
The canonical SMILES for 4-[1-[3-(2-ethoxypropan-2-yl)-1,2,4-oxadiazol-5-yl]propan-2-yl]aniline is CCOC(C)(C)c1noc(CC(C)c2ccc(N)cc2)n1.
What is the InChIKey of 4-[1-[3-(2-ethoxypropan-2-yl)-1,2,4-oxadiazol-5-yl]propan-2-yl]aniline?
The InChIKey is BFIHRWUZWZWSOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O2/c1-5-20-16(3,4)15-18-14(21-19-15)10-11(2)12-6-8-13(17)9-7-12/h6-9,11H,5,10,17H2,1-4H3.
What are the key properties of 4-[1-[3-(2-ethoxypropan-2-yl)-1,2,4-oxadiazol-5-yl]propan-2-yl]aniline?
4-[1-[3-(2-ethoxypropan-2-yl)-1,2,4-oxadiazol-5-yl]propan-2-yl]aniline has a molecular weight of 289.38 g/mol, XLogP of 3.27, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[3-(2-ethoxypropan-2-yl)-1,2,4-oxadiazol-5-yl]propan-2-yl]aniline is sourced from PubChem (CID 116704439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).