4-chloro-3-[3-(1-ethoxy-2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]aniline

C15H20ClN3O2 — CID 116704233

IUPAC4-chloro-3-[3-(1-ethoxy-2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]aniline
SMILESCCOC(c1noc(-c2cc(N)ccc2Cl)n1)C(C)(C)C
InChIInChI=1S/C15H20ClN3O2/c1-5-20-12(15(2,3)4)13-18-14(21-19-13)10-8-9(17)6-7-11(10)16/h6-8,12H,5,17H2,1-4H3
InChIKeyBCHIKUYFHMDIHW-UHFFFAOYSA-N
MW309.80 g/mol
LogP4.10
Rot. Bonds4

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

4-chloro-3-[3-(1-ethoxy-2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]aniline (PubChem CID 116704233) has the molecular formula C15H20ClN3O2 and a molecular weight of 309.80 g/mol. Its IUPAC name is 4-chloro-3-[3-(1-ethoxy-2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]aniline.

Molecular Properties

Compound Name4-chloro-3-[3-(1-ethoxy-2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]aniline
PubChem CID116704233
Molecular FormulaC15H20ClN3O2
Molecular Weight309.80 g/mol
Exact Mass309.12
IUPAC Name4-chloro-3-[3-(1-ethoxy-2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]aniline
SMILESCCOC(c1noc(-c2cc(N)ccc2Cl)n1)C(C)(C)C
InChIInChI=1S/C15H20ClN3O2/c1-5-20-12(15(2,3)4)13-18-14(21-19-13)10-8-9(17)6-7-11(10)16/h6-8,12H,5,17H2,1-4H3
InChIKeyBCHIKUYFHMDIHW-UHFFFAOYSA-N
XLogP4.10
TPSA74.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.80
LogP ≤ 54.10
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

5-chloro-2-[3-(1-ethoxy-2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]aniline
CID 116704198
4-chloro-3-[3-(2-ethoxybutan-2-yl)-1,2,4-oxadiazol-5-yl]aniline
CID 116740617
4-chloro-3-[3-(1-methoxy-2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]phenol
CID 106503458
5-bromo-2-[3-(1-ethoxy-2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]phenol
CID 136965314
4-[3-(1-ethoxy-2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]-3-fluorophenol
CID 136751733
4-[3-(1-ethoxy-2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]-2-methylaniline
CID 116704204
6-[3-(1-ethoxy-2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]pyridin-2-amine
CID 116704372
2-amino-4-[3-(1-ethoxy-2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]phenol
CID 136872361
3-[3-(1-ethoxybutyl)-1,2,4-oxadiazol-5-yl]-4-fluoroaniline
CID 116702314
3-[3-(1-ethoxy-2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]-4,5-dimethylthiophen-2-amine
CID 116704292
4-chloro-3-[3-(3-ethylcyclopentyl)-1,2,4-oxadiazol-5-yl]aniline
CID 65412866
2,4-dichloro-6-[3-(1-ethoxypropyl)-1,2,4-oxadiazol-5-yl]aniline
CID 116701908

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[3-(1-ethoxy-2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]aniline?
The IUPAC name of 4-chloro-3-[3-(1-ethoxy-2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]aniline (CID 116704233) is 4-chloro-3-[3-(1-ethoxy-2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]aniline.
What is the SMILES notation for 4-chloro-3-[3-(1-ethoxy-2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]aniline?
The canonical SMILES for 4-chloro-3-[3-(1-ethoxy-2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]aniline is CCOC(c1noc(-c2cc(N)ccc2Cl)n1)C(C)(C)C.
What is the InChIKey of 4-chloro-3-[3-(1-ethoxy-2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]aniline?
The InChIKey is BCHIKUYFHMDIHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClN3O2/c1-5-20-12(15(2,3)4)13-18-14(21-19-13)10-8-9(17)6-7-11(10)16/h6-8,12H,5,17H2,1-4H3.
What are the key properties of 4-chloro-3-[3-(1-ethoxy-2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]aniline?
4-chloro-3-[3-(1-ethoxy-2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]aniline has a molecular weight of 309.80 g/mol, XLogP of 4.10, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[3-(1-ethoxy-2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]aniline is sourced from PubChem (CID 116704233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).