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

C13H17N3O — CID 80502975

IUPAC4-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]aniline
SMILESCC(C)c1noc(CCc2ccc(N)cc2)n1
InChIInChI=1S/C13H17N3O/c1-9(2)13-15-12(17-16-13)8-5-10-3-6-11(14)7-4-10/h3-4,6-7,9H,5,8,14H2,1-2H3
InChIKeyFXNHIHXUCBTZHM-UHFFFAOYSA-N
MW231.30 g/mol
LogP2.56
Rot. Bonds4

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

4-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]aniline (PubChem CID 80502975) has the molecular formula C13H17N3O and a molecular weight of 231.30 g/mol. Its IUPAC name is 4-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]aniline.

Molecular Properties

Compound Name4-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]aniline
PubChem CID80502975
Molecular FormulaC13H17N3O
Molecular Weight231.30 g/mol
Exact Mass231.14
IUPAC Name4-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]aniline
SMILESCC(C)c1noc(CCc2ccc(N)cc2)n1
InChIInChI=1S/C13H17N3O/c1-9(2)13-15-12(17-16-13)8-5-10-3-6-11(14)7-4-10/h3-4,6-7,9H,5,8,14H2,1-2H3
InChIKeyFXNHIHXUCBTZHM-UHFFFAOYSA-N
XLogP2.56
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.30
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-[2-[3-(1-methoxy-2-methylpropyl)-1,2,4-oxadiazol-5-yl]ethyl]aniline
CID 116702947
4-[2-[3-(1-ethoxy-2-methylpropyl)-1,2,4-oxadiazol-5-yl]ethyl]aniline
CID 116703230
2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethanamine
CID 25220842
4-[2-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]ethyl]aniline
CID 82008132
1-[5-[2-(4-methoxyphenyl)ethyl]-1,2,4-oxadiazol-3-yl]ethanamine
CID 61325608
2-[5-(2-phenylethyl)-1,2,4-oxadiazol-3-yl]propan-1-amine
CID 62652975
4-[2-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]ethyl]aniline
CID 103146258
1-[5-[2-(4-methoxyphenyl)ethyl]-1,2,4-oxadiazol-3-yl]propan-1-amine
CID 61326237
3-chloro-5-[2-(4-methylphenyl)ethyl]-1,2,4-oxadiazole
CID 112571906
4-methyl-3-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]aniline
CID 79140869
1-[5-[2-(4-methoxyphenyl)ethyl]-1,2,4-oxadiazol-3-yl]-2,2-dimethylpropan-1-amine
CID 61324231
5-[2-(4-aminophenyl)ethyl]-N-ethyl-1,2,4-oxadiazole-3-carboxamide
CID 102791281

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]aniline?
The IUPAC name of 4-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]aniline (CID 80502975) is 4-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]aniline.
What is the SMILES notation for 4-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]aniline?
The canonical SMILES for 4-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]aniline is CC(C)c1noc(CCc2ccc(N)cc2)n1.
What is the InChIKey of 4-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]aniline?
The InChIKey is FXNHIHXUCBTZHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O/c1-9(2)13-15-12(17-16-13)8-5-10-3-6-11(14)7-4-10/h3-4,6-7,9H,5,8,14H2,1-2H3.
What are the key properties of 4-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]aniline?
4-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]aniline has a molecular weight of 231.30 g/mol, XLogP of 2.56, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]aniline is sourced from PubChem (CID 80502975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).