4-[3-[cyclopropyl(ethoxy)methyl]-1,2,4-oxadiazol-5-yl]aniline

C14H17N3O2 — CID 116703850

IUPAC4-[3-[cyclopropyl(ethoxy)methyl]-1,2,4-oxadiazol-5-yl]aniline
SMILESCCOC(c1noc(-c2ccc(N)cc2)n1)C1CC1
InChIInChI=1S/C14H17N3O2/c1-2-18-12(9-3-4-9)13-16-14(19-17-13)10-5-7-11(15)8-6-10/h5-9,12H,2-4,15H2,1H3
InChIKeyDQIPPASPKFUYMT-UHFFFAOYSA-N
MW259.31 g/mol
LogP2.81
Rot. Bonds5

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

4-[3-[cyclopropyl(ethoxy)methyl]-1,2,4-oxadiazol-5-yl]aniline (PubChem CID 116703850) has the molecular formula C14H17N3O2 and a molecular weight of 259.31 g/mol. Its IUPAC name is 4-[3-[cyclopropyl(ethoxy)methyl]-1,2,4-oxadiazol-5-yl]aniline.

Molecular Properties

Compound Name4-[3-[cyclopropyl(ethoxy)methyl]-1,2,4-oxadiazol-5-yl]aniline
PubChem CID116703850
Molecular FormulaC14H17N3O2
Molecular Weight259.31 g/mol
Exact Mass259.13
IUPAC Name4-[3-[cyclopropyl(ethoxy)methyl]-1,2,4-oxadiazol-5-yl]aniline
SMILESCCOC(c1noc(-c2ccc(N)cc2)n1)C1CC1
InChIInChI=1S/C14H17N3O2/c1-2-18-12(9-3-4-9)13-16-14(19-17-13)10-5-7-11(15)8-6-10/h5-9,12H,2-4,15H2,1H3
InChIKeyDQIPPASPKFUYMT-UHFFFAOYSA-N
XLogP2.81
TPSA74.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 52.81
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-[3-[cyclopropyl(methoxy)methyl]-1,2,4-oxadiazol-5-yl]aniline
CID 116703574
2-[3-[cyclopropyl(ethoxy)methyl]-1,2,4-oxadiazol-5-yl]aniline
CID 116703677
4-[[3-[cyclopropyl(ethoxy)methyl]-1,2,4-oxadiazol-5-yl]methyl]aniline
CID 116703853
2-[3-[cyclopropyl(ethoxy)methyl]-1,2,4-oxadiazol-5-yl]-4-methylaniline
CID 116703741
3-[3-[cyclopropyl(ethoxy)methyl]-1,2,4-oxadiazol-5-yl]benzene-1,2-diol
CID 136928505
3-[3-[cyclopropyl(ethoxy)methyl]-1,2,4-oxadiazol-5-yl]-2-methylphenol
CID 116733875
(1S)-1-[3-[cyclopropyl(ethoxy)methyl]-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine
CID 104901845
3-[3-[cyclopropyl(ethoxy)methyl]-1,2,4-oxadiazol-5-yl]pentan-3-amine
CID 116703876
4-bromo-3-[3-[cyclopropyl(methoxy)methyl]-1,2,4-oxadiazol-5-yl]aniline
CID 116703407
3-[3-[cyclopropyl(ethoxy)methyl]-1,2,4-oxadiazol-5-yl]-5,6-dihydro-4H-cyclopenta[b]thiophen-2-amine
CID 116703615
[5-[3-[cyclopropyl(ethoxy)methyl]-1,2,4-oxadiazol-5-yl]-4-methyl-1,3-thiazol-2-yl]methanamine
CID 116703734
1-[3-[cyclopropyl(ethoxy)methyl]-1,2,4-oxadiazol-5-yl]-1-phenylethanamine
CID 116703773

Frequently Asked Questions

What is the IUPAC name of 4-[3-[cyclopropyl(ethoxy)methyl]-1,2,4-oxadiazol-5-yl]aniline?
The IUPAC name of 4-[3-[cyclopropyl(ethoxy)methyl]-1,2,4-oxadiazol-5-yl]aniline (CID 116703850) is 4-[3-[cyclopropyl(ethoxy)methyl]-1,2,4-oxadiazol-5-yl]aniline.
What is the SMILES notation for 4-[3-[cyclopropyl(ethoxy)methyl]-1,2,4-oxadiazol-5-yl]aniline?
The canonical SMILES for 4-[3-[cyclopropyl(ethoxy)methyl]-1,2,4-oxadiazol-5-yl]aniline is CCOC(c1noc(-c2ccc(N)cc2)n1)C1CC1.
What is the InChIKey of 4-[3-[cyclopropyl(ethoxy)methyl]-1,2,4-oxadiazol-5-yl]aniline?
The InChIKey is DQIPPASPKFUYMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2/c1-2-18-12(9-3-4-9)13-16-14(19-17-13)10-5-7-11(15)8-6-10/h5-9,12H,2-4,15H2,1H3.
What are the key properties of 4-[3-[cyclopropyl(ethoxy)methyl]-1,2,4-oxadiazol-5-yl]aniline?
4-[3-[cyclopropyl(ethoxy)methyl]-1,2,4-oxadiazol-5-yl]aniline has a molecular weight of 259.31 g/mol, XLogP of 2.81, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[cyclopropyl(ethoxy)methyl]-1,2,4-oxadiazol-5-yl]aniline is sourced from PubChem (CID 116703850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).