4-[3-(1-ethoxy-2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]-2-methylaniline

C16H23N3O2 — CID 116704204

IUPAC4-[3-(1-ethoxy-2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]-2-methylaniline
SMILESCCOC(c1noc(-c2ccc(N)c(C)c2)n1)C(C)(C)C
InChIInChI=1S/C16H23N3O2/c1-6-20-13(16(3,4)5)14-18-15(21-19-14)11-7-8-12(17)10(2)9-11/h7-9,13H,6,17H2,1-5H3
InChIKeyUCIRJZFQAGLIPH-UHFFFAOYSA-N
MW289.38 g/mol
LogP3.75
Rot. Bonds4

About 4-[3-(1-ethoxy-2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]-2-methylaniline

4-[3-(1-ethoxy-2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]-2-methylaniline (PubChem CID 116704204) has the molecular formula C16H23N3O2 and a molecular weight of 289.38 g/mol. Its IUPAC name is 4-[3-(1-ethoxy-2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]-2-methylaniline.

Molecular Properties

Compound Name4-[3-(1-ethoxy-2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]-2-methylaniline
PubChem CID116704204
Molecular FormulaC16H23N3O2
Molecular Weight289.38 g/mol
Exact Mass289.18
IUPAC Name4-[3-(1-ethoxy-2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]-2-methylaniline
SMILESCCOC(c1noc(-c2ccc(N)c(C)c2)n1)C(C)(C)C
InChIInChI=1S/C16H23N3O2/c1-6-20-13(16(3,4)5)14-18-15(21-19-14)11-7-8-12(17)10(2)9-11/h7-9,13H,6,17H2,1-5H3
InChIKeyUCIRJZFQAGLIPH-UHFFFAOYSA-N
XLogP3.75
TPSA74.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 53.75
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

2-amino-4-[3-(1-ethoxy-2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]phenol
CID 136872361
4-(3-butan-2-yl-1,2,4-oxadiazol-5-yl)-2-methylaniline
CID 63717575
5-chloro-2-[3-(1-ethoxy-2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]aniline
CID 116704198
5-bromo-2-[3-(1-ethoxy-2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]phenol
CID 136965314
6-[3-(1-ethoxy-2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]pyridin-2-amine
CID 116704372
2-chloro-4-[3-(1-ethoxy-2-methylpropyl)-1,2,4-oxadiazol-5-yl]aniline
CID 116703123
4-chloro-3-[3-(1-ethoxy-2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]aniline
CID 116704233
4-[3-(2-methoxybutan-2-yl)-1,2,4-oxadiazol-5-yl]-2-methylaniline
CID 116740285
3-[3-(1-ethoxy-2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]-4,5-dimethylthiophen-2-amine
CID 116704292
5-[3-(1-ethoxy-2-methylpropyl)-1,2,4-oxadiazol-5-yl]-2-methoxyaniline
CID 116703236
4-[3-(1-ethoxy-2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]-3-fluorophenol
CID 136751733
4-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]-2-methylaniline
CID 61412594

Frequently Asked Questions

What is the IUPAC name of 4-[3-(1-ethoxy-2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]-2-methylaniline?
The IUPAC name of 4-[3-(1-ethoxy-2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]-2-methylaniline (CID 116704204) is 4-[3-(1-ethoxy-2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]-2-methylaniline.
What is the SMILES notation for 4-[3-(1-ethoxy-2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]-2-methylaniline?
The canonical SMILES for 4-[3-(1-ethoxy-2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]-2-methylaniline is CCOC(c1noc(-c2ccc(N)c(C)c2)n1)C(C)(C)C.
What is the InChIKey of 4-[3-(1-ethoxy-2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]-2-methylaniline?
The InChIKey is UCIRJZFQAGLIPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O2/c1-6-20-13(16(3,4)5)14-18-15(21-19-14)11-7-8-12(17)10(2)9-11/h7-9,13H,6,17H2,1-5H3.
What are the key properties of 4-[3-(1-ethoxy-2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]-2-methylaniline?
4-[3-(1-ethoxy-2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]-2-methylaniline has a molecular weight of 289.38 g/mol, XLogP of 3.75, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(1-ethoxy-2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]-2-methylaniline is sourced from PubChem (CID 116704204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).