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

C15H19N3O2 — CID 116703853

IUPAC4-[[3-[cyclopropyl(ethoxy)methyl]-1,2,4-oxadiazol-5-yl]methyl]aniline
SMILESCCOC(c1noc(Cc2ccc(N)cc2)n1)C1CC1
InChIInChI=1S/C15H19N3O2/c1-2-19-14(11-5-6-11)15-17-13(20-18-15)9-10-3-7-12(16)8-4-10/h3-4,7-8,11,14H,2,5-6,9,16H2,1H3
InChIKeyLGWCVFXETNFFQW-UHFFFAOYSA-N
MW273.34 g/mol
LogP2.73
Rot. Bonds6

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

4-[[3-[cyclopropyl(ethoxy)methyl]-1,2,4-oxadiazol-5-yl]methyl]aniline (PubChem CID 116703853) has the molecular formula C15H19N3O2 and a molecular weight of 273.34 g/mol. Its IUPAC name is 4-[[3-[cyclopropyl(ethoxy)methyl]-1,2,4-oxadiazol-5-yl]methyl]aniline.

Molecular Properties

Compound Name4-[[3-[cyclopropyl(ethoxy)methyl]-1,2,4-oxadiazol-5-yl]methyl]aniline
PubChem CID116703853
Molecular FormulaC15H19N3O2
Molecular Weight273.34 g/mol
Exact Mass273.15
IUPAC Name4-[[3-[cyclopropyl(ethoxy)methyl]-1,2,4-oxadiazol-5-yl]methyl]aniline
SMILESCCOC(c1noc(Cc2ccc(N)cc2)n1)C1CC1
InChIInChI=1S/C15H19N3O2/c1-2-19-14(11-5-6-11)15-17-13(20-18-15)9-10-3-7-12(16)8-4-10/h3-4,7-8,11,14H,2,5-6,9,16H2,1H3
InChIKeyLGWCVFXETNFFQW-UHFFFAOYSA-N
XLogP2.73
TPSA74.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.34
LogP ≤ 52.73
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-[[3-[cyclopropyl(ethoxy)methyl]-1,2,4-oxadiazol-5-yl]methyl]phenol
CID 116733881
4-[3-[cyclopropyl(ethoxy)methyl]-1,2,4-oxadiazol-5-yl]aniline
CID 116703850
[2-[[3-[cyclopropyl(ethoxy)methyl]-1,2,4-oxadiazol-5-yl]methyl]phenyl]methanamine
CID 116703729
2-[[3-[cyclopropyl(ethoxy)methyl]-1,2,4-oxadiazol-5-yl]methyl]cyclohexan-1-amine
CID 106483663
1-cyclopropyl-2-[3-[cyclopropyl(ethoxy)methyl]-1,2,4-oxadiazol-5-yl]-N-methylethanamine
CID 116733478
1-[3-[cyclopropyl(ethoxy)methyl]-1,2,4-oxadiazol-5-yl]-N,3-dimethylbutan-2-amine
CID 116733466
2-[3-[cyclopropyl(ethoxy)methyl]-1,2,4-oxadiazol-5-yl]aniline
CID 116703677
2-[3-[cyclopropyl(ethoxy)methyl]-1,2,4-oxadiazol-5-yl]-4-methylaniline
CID 116703741
N-[2-[3-[cyclopropyl(ethoxy)methyl]-1,2,4-oxadiazol-5-yl]ethyl]cyclopropanamine
CID 116703766
2-[[3-[cyclopropyl(ethoxy)methyl]-1,2,4-oxadiazol-5-yl]methyl]-4-methylpentan-1-amine
CID 116703634
N-[2-[3-[cyclopropyl(ethoxy)methyl]-1,2,4-oxadiazol-5-yl]ethyl]-2-methylpropan-2-amine
CID 116703622
3-[3-[cyclopropyl(ethoxy)methyl]-1,2,4-oxadiazol-5-yl]pentan-3-amine
CID 116703876

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[cyclopropyl(ethoxy)methyl]-1,2,4-oxadiazol-5-yl]methyl]aniline?
The IUPAC name of 4-[[3-[cyclopropyl(ethoxy)methyl]-1,2,4-oxadiazol-5-yl]methyl]aniline (CID 116703853) is 4-[[3-[cyclopropyl(ethoxy)methyl]-1,2,4-oxadiazol-5-yl]methyl]aniline.
What is the SMILES notation for 4-[[3-[cyclopropyl(ethoxy)methyl]-1,2,4-oxadiazol-5-yl]methyl]aniline?
The canonical SMILES for 4-[[3-[cyclopropyl(ethoxy)methyl]-1,2,4-oxadiazol-5-yl]methyl]aniline is CCOC(c1noc(Cc2ccc(N)cc2)n1)C1CC1.
What is the InChIKey of 4-[[3-[cyclopropyl(ethoxy)methyl]-1,2,4-oxadiazol-5-yl]methyl]aniline?
The InChIKey is LGWCVFXETNFFQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O2/c1-2-19-14(11-5-6-11)15-17-13(20-18-15)9-10-3-7-12(16)8-4-10/h3-4,7-8,11,14H,2,5-6,9,16H2,1H3.
What are the key properties of 4-[[3-[cyclopropyl(ethoxy)methyl]-1,2,4-oxadiazol-5-yl]methyl]aniline?
4-[[3-[cyclopropyl(ethoxy)methyl]-1,2,4-oxadiazol-5-yl]methyl]aniline has a molecular weight of 273.34 g/mol, XLogP of 2.73, 6 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]methyl]aniline is sourced from PubChem (CID 116703853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).