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

C15H21N3O3 — CID 116703092

IUPAC3-[[3-(1-ethoxy-2-methylpropyl)-1,2,4-oxadiazol-5-yl]methoxy]aniline
SMILESCCOC(c1noc(COc2cccc(N)c2)n1)C(C)C
InChIInChI=1S/C15H21N3O3/c1-4-19-14(10(2)3)15-17-13(21-18-15)9-20-12-7-5-6-11(16)8-12/h5-8,10,14H,4,9,16H2,1-3H3
InChIKeyAGHRWDQVGIRXEL-UHFFFAOYSA-N
MW291.35 g/mol
LogP2.96
Rot. Bonds7

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

3-[[3-(1-ethoxy-2-methylpropyl)-1,2,4-oxadiazol-5-yl]methoxy]aniline (PubChem CID 116703092) has the molecular formula C15H21N3O3 and a molecular weight of 291.35 g/mol. Its IUPAC name is 3-[[3-(1-ethoxy-2-methylpropyl)-1,2,4-oxadiazol-5-yl]methoxy]aniline.

Molecular Properties

Compound Name3-[[3-(1-ethoxy-2-methylpropyl)-1,2,4-oxadiazol-5-yl]methoxy]aniline
PubChem CID116703092
Molecular FormulaC15H21N3O3
Molecular Weight291.35 g/mol
Exact Mass291.16
IUPAC Name3-[[3-(1-ethoxy-2-methylpropyl)-1,2,4-oxadiazol-5-yl]methoxy]aniline
SMILESCCOC(c1noc(COc2cccc(N)c2)n1)C(C)C
InChIInChI=1S/C15H21N3O3/c1-4-19-14(10(2)3)15-17-13(21-18-15)9-20-12-7-5-6-11(16)8-12/h5-8,10,14H,4,9,16H2,1-3H3
InChIKeyAGHRWDQVGIRXEL-UHFFFAOYSA-N
XLogP2.96
TPSA83.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(1R)-1-[3-[[3-[(1S)-1-ethoxyethyl]-1,2,4-oxadiazol-5-yl]methoxy]phenyl]ethanol
CID 97029342
4-[2-[3-(1-ethoxy-2-methylpropyl)-1,2,4-oxadiazol-5-yl]ethyl]aniline
CID 116703230
3-[[3-(propan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methoxy]aniline
CID 65134780
3-[[3-(3-ethylcyclopentyl)-1,2,4-oxadiazol-5-yl]methoxy]aniline
CID 65415707
3-[[3-(2,2-dimethylcyclopropyl)-1,2,4-oxadiazol-5-yl]methoxy]aniline
CID 107925065
3-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methoxy]aniline
CID 30029378
3-[(1R)-1-ethoxyethyl]-5-[(4-methoxyphenoxy)methyl]-1,2,4-oxadiazole
CID 95770468
3-(2,2-diethoxyethoxy)aniline
CID 81089807
2-[3-(1-ethoxy-2-methylpropyl)-1,2,4-oxadiazol-5-yl]-3-methylaniline
CID 116703046
4-[[3-(1-ethoxy-2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl]-1,3-thiazol-2-amine
CID 116703171
3-[3-(1-ethoxy-2-methylpropyl)-1,2,4-oxadiazol-5-yl]-1,1-difluoropropan-2-ol
CID 116732876
3-[(3-cyclohexyl-1,2,4-oxadiazol-5-yl)methoxy]aniline
CID 30029423

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(1-ethoxy-2-methylpropyl)-1,2,4-oxadiazol-5-yl]methoxy]aniline?
The IUPAC name of 3-[[3-(1-ethoxy-2-methylpropyl)-1,2,4-oxadiazol-5-yl]methoxy]aniline (CID 116703092) is 3-[[3-(1-ethoxy-2-methylpropyl)-1,2,4-oxadiazol-5-yl]methoxy]aniline.
What is the SMILES notation for 3-[[3-(1-ethoxy-2-methylpropyl)-1,2,4-oxadiazol-5-yl]methoxy]aniline?
The canonical SMILES for 3-[[3-(1-ethoxy-2-methylpropyl)-1,2,4-oxadiazol-5-yl]methoxy]aniline is CCOC(c1noc(COc2cccc(N)c2)n1)C(C)C.
What is the InChIKey of 3-[[3-(1-ethoxy-2-methylpropyl)-1,2,4-oxadiazol-5-yl]methoxy]aniline?
The InChIKey is AGHRWDQVGIRXEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O3/c1-4-19-14(10(2)3)15-17-13(21-18-15)9-20-12-7-5-6-11(16)8-12/h5-8,10,14H,4,9,16H2,1-3H3.
What are the key properties of 3-[[3-(1-ethoxy-2-methylpropyl)-1,2,4-oxadiazol-5-yl]methoxy]aniline?
3-[[3-(1-ethoxy-2-methylpropyl)-1,2,4-oxadiazol-5-yl]methoxy]aniline has a molecular weight of 291.35 g/mol, XLogP of 2.96, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(1-ethoxy-2-methylpropyl)-1,2,4-oxadiazol-5-yl]methoxy]aniline is sourced from PubChem (CID 116703092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).