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

C15H21N3O2 — CID 116702947

IUPAC4-[2-[3-(1-methoxy-2-methylpropyl)-1,2,4-oxadiazol-5-yl]ethyl]aniline
SMILESCOC(c1noc(CCc2ccc(N)cc2)n1)C(C)C
InChIInChI=1S/C15H21N3O2/c1-10(2)14(19-3)15-17-13(20-18-15)9-6-11-4-7-12(16)8-5-11/h4-5,7-8,10,14H,6,9,16H2,1-3H3
InChIKeyZZZOLROQDBDSNQ-UHFFFAOYSA-N
MW275.35 g/mol
LogP2.78
Rot. Bonds6

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

4-[2-[3-(1-methoxy-2-methylpropyl)-1,2,4-oxadiazol-5-yl]ethyl]aniline (PubChem CID 116702947) has the molecular formula C15H21N3O2 and a molecular weight of 275.35 g/mol. Its IUPAC name is 4-[2-[3-(1-methoxy-2-methylpropyl)-1,2,4-oxadiazol-5-yl]ethyl]aniline.

Molecular Properties

Compound Name4-[2-[3-(1-methoxy-2-methylpropyl)-1,2,4-oxadiazol-5-yl]ethyl]aniline
PubChem CID116702947
Molecular FormulaC15H21N3O2
Molecular Weight275.35 g/mol
Exact Mass275.16
IUPAC Name4-[2-[3-(1-methoxy-2-methylpropyl)-1,2,4-oxadiazol-5-yl]ethyl]aniline
SMILESCOC(c1noc(CCc2ccc(N)cc2)n1)C(C)C
InChIInChI=1S/C15H21N3O2/c1-10(2)14(19-3)15-17-13(20-18-15)9-6-11-4-7-12(16)8-5-11/h4-5,7-8,10,14H,6,9,16H2,1-3H3
InChIKeyZZZOLROQDBDSNQ-UHFFFAOYSA-N
XLogP2.78
TPSA74.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-ethoxy-2-methylpropyl)-1,2,4-oxadiazol-5-yl]ethyl]aniline
CID 116703230
4-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]aniline
CID 80502975
1-[5-[2-(4-methoxyphenyl)ethyl]-1,2,4-oxadiazol-3-yl]ethanamine
CID 61325608
1-[5-[2-(4-methoxyphenyl)ethyl]-1,2,4-oxadiazol-3-yl]propan-1-amine
CID 61326237
1-[5-[2-(4-methoxyphenyl)ethyl]-1,2,4-oxadiazol-3-yl]-2,2-dimethylpropan-1-amine
CID 61324231
5-[3-(1-methoxy-2-methylpropyl)-1,2,4-oxadiazol-5-yl]-3,3-dimethylpentan-1-amine
CID 116702991
3-[[3-(1-methoxy-2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl]phenol
CID 116733802
3-[2-[3-(1-methoxypropyl)-1,2,4-oxadiazol-5-yl]ethyl]aniline
CID 116701865
4-[3-(1-methoxy-2-methylpropyl)-1,2,4-oxadiazol-5-yl]-N-propylbutan-2-amine
CID 116733339
3-(1-methoxy-2-methylpropyl)-5-(2-piperidin-2-ylethyl)-1,2,4-oxadiazole
CID 116702796
2-[5-(2-phenylethyl)-1,2,4-oxadiazol-3-yl]propan-1-amine
CID 62652975
4-[(2R)-2-amino-2-[3-(1-methoxy-2-methylpropyl)-1,2,4-oxadiazol-5-yl]ethyl]phenol
CID 104905819

Frequently Asked Questions

What is the IUPAC name of 4-[2-[3-(1-methoxy-2-methylpropyl)-1,2,4-oxadiazol-5-yl]ethyl]aniline?
The IUPAC name of 4-[2-[3-(1-methoxy-2-methylpropyl)-1,2,4-oxadiazol-5-yl]ethyl]aniline (CID 116702947) is 4-[2-[3-(1-methoxy-2-methylpropyl)-1,2,4-oxadiazol-5-yl]ethyl]aniline.
What is the SMILES notation for 4-[2-[3-(1-methoxy-2-methylpropyl)-1,2,4-oxadiazol-5-yl]ethyl]aniline?
The canonical SMILES for 4-[2-[3-(1-methoxy-2-methylpropyl)-1,2,4-oxadiazol-5-yl]ethyl]aniline is COC(c1noc(CCc2ccc(N)cc2)n1)C(C)C.
What is the InChIKey of 4-[2-[3-(1-methoxy-2-methylpropyl)-1,2,4-oxadiazol-5-yl]ethyl]aniline?
The InChIKey is ZZZOLROQDBDSNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O2/c1-10(2)14(19-3)15-17-13(20-18-15)9-6-11-4-7-12(16)8-5-11/h4-5,7-8,10,14H,6,9,16H2,1-3H3.
What are the key properties of 4-[2-[3-(1-methoxy-2-methylpropyl)-1,2,4-oxadiazol-5-yl]ethyl]aniline?
4-[2-[3-(1-methoxy-2-methylpropyl)-1,2,4-oxadiazol-5-yl]ethyl]aniline has a molecular weight of 275.35 g/mol, XLogP of 2.78, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[3-(1-methoxy-2-methylpropyl)-1,2,4-oxadiazol-5-yl]ethyl]aniline is sourced from PubChem (CID 116702947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).