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

C14H17N3O2 — CID 116703677

IUPAC2-[3-[cyclopropyl(ethoxy)methyl]-1,2,4-oxadiazol-5-yl]aniline
SMILESCCOC(c1noc(-c2ccccc2N)n1)C1CC1
InChIInChI=1S/C14H17N3O2/c1-2-18-12(9-7-8-9)13-16-14(19-17-13)10-5-3-4-6-11(10)15/h3-6,9,12H,2,7-8,15H2,1H3
InChIKeyHHYRKSXQPFQETN-UHFFFAOYSA-N
MW259.31 g/mol
LogP2.81
Rot. Bonds5

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

2-[3-[cyclopropyl(ethoxy)methyl]-1,2,4-oxadiazol-5-yl]aniline (PubChem CID 116703677) has the molecular formula C14H17N3O2 and a molecular weight of 259.31 g/mol. Its IUPAC name is 2-[3-[cyclopropyl(ethoxy)methyl]-1,2,4-oxadiazol-5-yl]aniline.

Molecular Properties

Compound Name2-[3-[cyclopropyl(ethoxy)methyl]-1,2,4-oxadiazol-5-yl]aniline
PubChem CID116703677
Molecular FormulaC14H17N3O2
Molecular Weight259.31 g/mol
Exact Mass259.13
IUPAC Name2-[3-[cyclopropyl(ethoxy)methyl]-1,2,4-oxadiazol-5-yl]aniline
SMILESCCOC(c1noc(-c2ccccc2N)n1)C1CC1
InChIInChI=1S/C14H17N3O2/c1-2-18-12(9-7-8-9)13-16-14(19-17-13)10-5-3-4-6-11(10)15/h3-6,9,12H,2,7-8,15H2,1H3
InChIKeyHHYRKSXQPFQETN-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

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
4-[3-[cyclopropyl(ethoxy)methyl]-1,2,4-oxadiazol-5-yl]aniline
CID 116703850
1-[3-[cyclopropyl(ethoxy)methyl]-1,2,4-oxadiazol-5-yl]-1-phenylethanamine
CID 116703773
[3-[cyclopropyl(ethoxy)methyl]-1,2,4-oxadiazol-5-yl]-phenylmethanol
CID 116733877
[2-[[3-[cyclopropyl(ethoxy)methyl]-1,2,4-oxadiazol-5-yl]methyl]phenyl]methanamine
CID 116703729
4-[[3-[cyclopropyl(ethoxy)methyl]-1,2,4-oxadiazol-5-yl]methyl]aniline
CID 116703853
3-[cyclopentyl(ethoxy)methyl]-5-phthalazin-1-yl-1,2,4-oxadiazole
CID 136570260
2-[3-[cyclopropyl(methoxy)methyl]-1,2,4-oxadiazol-5-yl]-3-fluoroaniline
CID 116703317
(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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[cyclopropyl(ethoxy)methyl]-1,2,4-oxadiazol-5-yl]aniline?
The IUPAC name of 2-[3-[cyclopropyl(ethoxy)methyl]-1,2,4-oxadiazol-5-yl]aniline (CID 116703677) is 2-[3-[cyclopropyl(ethoxy)methyl]-1,2,4-oxadiazol-5-yl]aniline.
What is the SMILES notation for 2-[3-[cyclopropyl(ethoxy)methyl]-1,2,4-oxadiazol-5-yl]aniline?
The canonical SMILES for 2-[3-[cyclopropyl(ethoxy)methyl]-1,2,4-oxadiazol-5-yl]aniline is CCOC(c1noc(-c2ccccc2N)n1)C1CC1.
What is the InChIKey of 2-[3-[cyclopropyl(ethoxy)methyl]-1,2,4-oxadiazol-5-yl]aniline?
The InChIKey is HHYRKSXQPFQETN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2/c1-2-18-12(9-7-8-9)13-16-14(19-17-13)10-5-3-4-6-11(10)15/h3-6,9,12H,2,7-8,15H2,1H3.
What are the key properties of 2-[3-[cyclopropyl(ethoxy)methyl]-1,2,4-oxadiazol-5-yl]aniline?
2-[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 2-[3-[cyclopropyl(ethoxy)methyl]-1,2,4-oxadiazol-5-yl]aniline is sourced from PubChem (CID 116703677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).