2-chloro-4-[3-(2-ethoxyethyl)-1,2,4-oxadiazol-5-yl]-5-methoxyaniline

C13H16ClN3O3 — CID 106814688

IUPAC2-chloro-4-[3-(2-ethoxyethyl)-1,2,4-oxadiazol-5-yl]-5-methoxyaniline
SMILESCCOCCc1noc(-c2cc(Cl)c(N)cc2OC)n1
InChIInChI=1S/C13H16ClN3O3/c1-3-19-5-4-12-16-13(20-17-12)8-6-9(14)10(15)7-11(8)18-2/h6-7H,3-5,15H2,1-2H3
InChIKeyICXZVDJQEJGBPJ-UHFFFAOYSA-N
MW297.74 g/mol
LogP2.56
Rot. Bonds6

About 2-chloro-4-[3-(2-ethoxyethyl)-1,2,4-oxadiazol-5-yl]-5-methoxyaniline

2-chloro-4-[3-(2-ethoxyethyl)-1,2,4-oxadiazol-5-yl]-5-methoxyaniline (PubChem CID 106814688) has the molecular formula C13H16ClN3O3 and a molecular weight of 297.74 g/mol. Its IUPAC name is 2-chloro-4-[3-(2-ethoxyethyl)-1,2,4-oxadiazol-5-yl]-5-methoxyaniline.

Molecular Properties

Compound Name2-chloro-4-[3-(2-ethoxyethyl)-1,2,4-oxadiazol-5-yl]-5-methoxyaniline
PubChem CID106814688
Molecular FormulaC13H16ClN3O3
Molecular Weight297.74 g/mol
Exact Mass297.09
IUPAC Name2-chloro-4-[3-(2-ethoxyethyl)-1,2,4-oxadiazol-5-yl]-5-methoxyaniline
SMILESCCOCCc1noc(-c2cc(Cl)c(N)cc2OC)n1
InChIInChI=1S/C13H16ClN3O3/c1-3-19-5-4-12-16-13(20-17-12)8-6-9(14)10(15)7-11(8)18-2/h6-7H,3-5,15H2,1-2H3
InChIKeyICXZVDJQEJGBPJ-UHFFFAOYSA-N
XLogP2.56
TPSA83.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.74
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-chloro-5-methoxy-4-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]aniline
CID 61412241
2-[3-(2-ethoxyethyl)-1,2,4-oxadiazol-5-yl]-4,5-difluoroaniline
CID 106814697
4-[3-(2-ethoxyethyl)-1,2,4-oxadiazol-5-yl]-3-fluoroaniline
CID 107795654
4-[3-(2-ethoxyethyl)-1,2,4-oxadiazol-5-yl]-2-methoxyphenol
CID 136745795
4-[3-(2-ethoxyethyl)-1,2,4-oxadiazol-5-yl]benzene-1,3-diol
CID 136904336
2,4-dichloro-6-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]aniline
CID 103146191
5-[3-(2-ethoxyethyl)-1,2,4-oxadiazol-5-yl]pyridin-3-ol
CID 106815773
4-[3-[(dimethylamino)methyl]-1,2,4-oxadiazol-5-yl]-3-methoxyaniline
CID 107209241
1-[5-(4-chloro-2-methoxyphenyl)-1,2,4-oxadiazol-3-yl]butan-2-amine
CID 62647161
2-chloro-4-[3-(3-methoxypropyl)-1,2,4-oxadiazol-5-yl]aniline
CID 65094389
2-chloro-5-[3-(3-methoxypropyl)-1,2,4-oxadiazol-5-yl]aniline
CID 65094898
3-chloro-4-[3-(3-methoxypropyl)-1,2,4-oxadiazol-5-yl]aniline
CID 65094637

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[3-(2-ethoxyethyl)-1,2,4-oxadiazol-5-yl]-5-methoxyaniline?
The IUPAC name of 2-chloro-4-[3-(2-ethoxyethyl)-1,2,4-oxadiazol-5-yl]-5-methoxyaniline (CID 106814688) is 2-chloro-4-[3-(2-ethoxyethyl)-1,2,4-oxadiazol-5-yl]-5-methoxyaniline.
What is the SMILES notation for 2-chloro-4-[3-(2-ethoxyethyl)-1,2,4-oxadiazol-5-yl]-5-methoxyaniline?
The canonical SMILES for 2-chloro-4-[3-(2-ethoxyethyl)-1,2,4-oxadiazol-5-yl]-5-methoxyaniline is CCOCCc1noc(-c2cc(Cl)c(N)cc2OC)n1.
What is the InChIKey of 2-chloro-4-[3-(2-ethoxyethyl)-1,2,4-oxadiazol-5-yl]-5-methoxyaniline?
The InChIKey is ICXZVDJQEJGBPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN3O3/c1-3-19-5-4-12-16-13(20-17-12)8-6-9(14)10(15)7-11(8)18-2/h6-7H,3-5,15H2,1-2H3.
What are the key properties of 2-chloro-4-[3-(2-ethoxyethyl)-1,2,4-oxadiazol-5-yl]-5-methoxyaniline?
2-chloro-4-[3-(2-ethoxyethyl)-1,2,4-oxadiazol-5-yl]-5-methoxyaniline has a molecular weight of 297.74 g/mol, XLogP of 2.56, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[3-(2-ethoxyethyl)-1,2,4-oxadiazol-5-yl]-5-methoxyaniline is sourced from PubChem (CID 106814688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).