2-[3-(1-ethoxypropyl)-1,2,4-oxadiazol-5-yl]-4-methylaniline

C14H19N3O2 — CID 116702014

IUPAC2-[3-(1-ethoxypropyl)-1,2,4-oxadiazol-5-yl]-4-methylaniline
SMILESCCOC(CC)c1noc(-c2cc(C)ccc2N)n1
InChIInChI=1S/C14H19N3O2/c1-4-12(18-5-2)13-16-14(19-17-13)10-8-9(3)6-7-11(10)15/h6-8,12H,4-5,15H2,1-3H3
InChIKeyLGKOVZYRYMFCRK-UHFFFAOYSA-N
MW261.32 g/mol
LogP3.11
Rot. Bonds5

About 2-[3-(1-ethoxypropyl)-1,2,4-oxadiazol-5-yl]-4-methylaniline

2-[3-(1-ethoxypropyl)-1,2,4-oxadiazol-5-yl]-4-methylaniline (PubChem CID 116702014) has the molecular formula C14H19N3O2 and a molecular weight of 261.32 g/mol. Its IUPAC name is 2-[3-(1-ethoxypropyl)-1,2,4-oxadiazol-5-yl]-4-methylaniline.

Molecular Properties

Compound Name2-[3-(1-ethoxypropyl)-1,2,4-oxadiazol-5-yl]-4-methylaniline
PubChem CID116702014
Molecular FormulaC14H19N3O2
Molecular Weight261.32 g/mol
Exact Mass261.15
IUPAC Name2-[3-(1-ethoxypropyl)-1,2,4-oxadiazol-5-yl]-4-methylaniline
SMILESCCOC(CC)c1noc(-c2cc(C)ccc2N)n1
InChIInChI=1S/C14H19N3O2/c1-4-12(18-5-2)13-16-14(19-17-13)10-8-9(3)6-7-11(10)15/h6-8,12H,4-5,15H2,1-3H3
InChIKeyLGKOVZYRYMFCRK-UHFFFAOYSA-N
XLogP3.11
TPSA74.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
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-(1-ethoxypropyl)-1,2,4-oxadiazol-5-yl]-4-fluoroaniline
CID 116702020
4-bromo-2-[3-(1-ethoxypropyl)-1,2,4-oxadiazol-5-yl]aniline
CID 116702036
2-[3-(1-ethoxy-2-methylpropyl)-1,2,4-oxadiazol-5-yl]-4-methylaniline
CID 116703169
2-[3-[cyclopropyl(ethoxy)methyl]-1,2,4-oxadiazol-5-yl]-4-methylaniline
CID 116703741
2-[3-(1-methoxyethyl)-1,2,4-oxadiazol-5-yl]-4-methylaniline
CID 79613479
2-[3-(1-ethoxypropyl)-1,2,4-oxadiazol-5-yl]-3-fluoroaniline
CID 116701873
2,4-dichloro-6-[3-(1-ethoxypropyl)-1,2,4-oxadiazol-5-yl]aniline
CID 116701908
2-[3-(1-methoxypropyl)-1,2,4-oxadiazol-5-yl]-4-methylphenol
CID 136983308
5-chloro-2-[3-(1-ethoxypropyl)-1,2,4-oxadiazol-5-yl]phenol
CID 136965184
2-[2-[3-(1-ethoxypropyl)-1,2,4-oxadiazol-5-yl]phenyl]ethanamine
CID 116702123
2-[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]-4-nitroaniline
CID 64539820
4-bromo-2-(3-butan-2-yl-1,2,4-oxadiazol-5-yl)aniline
CID 63718145

Frequently Asked Questions

What is the IUPAC name of 2-[3-(1-ethoxypropyl)-1,2,4-oxadiazol-5-yl]-4-methylaniline?
The IUPAC name of 2-[3-(1-ethoxypropyl)-1,2,4-oxadiazol-5-yl]-4-methylaniline (CID 116702014) is 2-[3-(1-ethoxypropyl)-1,2,4-oxadiazol-5-yl]-4-methylaniline.
What is the SMILES notation for 2-[3-(1-ethoxypropyl)-1,2,4-oxadiazol-5-yl]-4-methylaniline?
The canonical SMILES for 2-[3-(1-ethoxypropyl)-1,2,4-oxadiazol-5-yl]-4-methylaniline is CCOC(CC)c1noc(-c2cc(C)ccc2N)n1.
What is the InChIKey of 2-[3-(1-ethoxypropyl)-1,2,4-oxadiazol-5-yl]-4-methylaniline?
The InChIKey is LGKOVZYRYMFCRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O2/c1-4-12(18-5-2)13-16-14(19-17-13)10-8-9(3)6-7-11(10)15/h6-8,12H,4-5,15H2,1-3H3.
What are the key properties of 2-[3-(1-ethoxypropyl)-1,2,4-oxadiazol-5-yl]-4-methylaniline?
2-[3-(1-ethoxypropyl)-1,2,4-oxadiazol-5-yl]-4-methylaniline has a molecular weight of 261.32 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-(1-ethoxypropyl)-1,2,4-oxadiazol-5-yl]-4-methylaniline is sourced from PubChem (CID 116702014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).