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

C15H19N3O2 — CID 116703741

IUPAC2-[3-[cyclopropyl(ethoxy)methyl]-1,2,4-oxadiazol-5-yl]-4-methylaniline
SMILESCCOC(c1noc(-c2cc(C)ccc2N)n1)C1CC1
InChIInChI=1S/C15H19N3O2/c1-3-19-13(10-5-6-10)14-17-15(20-18-14)11-8-9(2)4-7-12(11)16/h4,7-8,10,13H,3,5-6,16H2,1-2H3
InChIKeyMSMWUJHMLXGHFR-UHFFFAOYSA-N
MW273.34 g/mol
LogP3.11
Rot. Bonds5

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

2-[3-[cyclopropyl(ethoxy)methyl]-1,2,4-oxadiazol-5-yl]-4-methylaniline (PubChem CID 116703741) has the molecular formula C15H19N3O2 and a molecular weight of 273.34 g/mol. Its IUPAC name is 2-[3-[cyclopropyl(ethoxy)methyl]-1,2,4-oxadiazol-5-yl]-4-methylaniline.

Molecular Properties

Compound Name2-[3-[cyclopropyl(ethoxy)methyl]-1,2,4-oxadiazol-5-yl]-4-methylaniline
PubChem CID116703741
Molecular FormulaC15H19N3O2
Molecular Weight273.34 g/mol
Exact Mass273.15
IUPAC Name2-[3-[cyclopropyl(ethoxy)methyl]-1,2,4-oxadiazol-5-yl]-4-methylaniline
SMILESCCOC(c1noc(-c2cc(C)ccc2N)n1)C1CC1
InChIInChI=1S/C15H19N3O2/c1-3-19-13(10-5-6-10)14-17-15(20-18-14)11-8-9(2)4-7-12(11)16/h4,7-8,10,13H,3,5-6,16H2,1-2H3
InChIKeyMSMWUJHMLXGHFR-UHFFFAOYSA-N
XLogP3.11
TPSA74.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.34
LogP ≤ 53.11
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]aniline
CID 116703677
2-[3-(1-ethoxypropyl)-1,2,4-oxadiazol-5-yl]-4-methylaniline
CID 116702014
2-[3-(1-ethoxy-2-methylpropyl)-1,2,4-oxadiazol-5-yl]-4-methylaniline
CID 116703169
4-[3-[cyclopropyl(ethoxy)methyl]-1,2,4-oxadiazol-5-yl]aniline
CID 116703850
3-[3-[cyclopropyl(ethoxy)methyl]-1,2,4-oxadiazol-5-yl]-2-methylphenol
CID 116733875
3-[3-[cyclopropyl(ethoxy)methyl]-1,2,4-oxadiazol-5-yl]benzene-1,2-diol
CID 136928505
2-[3-(1-methoxyethyl)-1,2,4-oxadiazol-5-yl]-4-methylaniline
CID 79613479
3-[ethoxy(oxan-4-yl)methyl]-5-(3-methyl-1,2-oxazol-5-yl)-1,2,4-oxadiazole
CID 136572097
4-[[3-[cyclopropyl(ethoxy)methyl]-1,2,4-oxadiazol-5-yl]methyl]aniline
CID 116703853
[5-[3-[cyclopropyl(ethoxy)methyl]-1,2,4-oxadiazol-5-yl]-4-methyl-1,3-thiazol-2-yl]methanamine
CID 116703734
4-bromo-2-[3-(1-ethoxypropyl)-1,2,4-oxadiazol-5-yl]aniline
CID 116702036
2-[3-(1-ethoxypropyl)-1,2,4-oxadiazol-5-yl]-4-fluoroaniline
CID 116702020

Frequently Asked Questions

What is the IUPAC name of 2-[3-[cyclopropyl(ethoxy)methyl]-1,2,4-oxadiazol-5-yl]-4-methylaniline?
The IUPAC name of 2-[3-[cyclopropyl(ethoxy)methyl]-1,2,4-oxadiazol-5-yl]-4-methylaniline (CID 116703741) is 2-[3-[cyclopropyl(ethoxy)methyl]-1,2,4-oxadiazol-5-yl]-4-methylaniline.
What is the SMILES notation for 2-[3-[cyclopropyl(ethoxy)methyl]-1,2,4-oxadiazol-5-yl]-4-methylaniline?
The canonical SMILES for 2-[3-[cyclopropyl(ethoxy)methyl]-1,2,4-oxadiazol-5-yl]-4-methylaniline is CCOC(c1noc(-c2cc(C)ccc2N)n1)C1CC1.
What is the InChIKey of 2-[3-[cyclopropyl(ethoxy)methyl]-1,2,4-oxadiazol-5-yl]-4-methylaniline?
The InChIKey is MSMWUJHMLXGHFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O2/c1-3-19-13(10-5-6-10)14-17-15(20-18-14)11-8-9(2)4-7-12(11)16/h4,7-8,10,13H,3,5-6,16H2,1-2H3.
What are the key properties of 2-[3-[cyclopropyl(ethoxy)methyl]-1,2,4-oxadiazol-5-yl]-4-methylaniline?
2-[3-[cyclopropyl(ethoxy)methyl]-1,2,4-oxadiazol-5-yl]-4-methylaniline has a molecular weight of 273.34 g/mol, XLogP of 3.11, 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]-4-methylaniline is sourced from PubChem (CID 116703741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).