2,4-dichloro-6-[3-(2-ethoxybutan-2-yl)-1,2,4-oxadiazol-5-yl]aniline

C14H17Cl2N3O2 — CID 116740580

IUPAC2,4-dichloro-6-[3-(2-ethoxybutan-2-yl)-1,2,4-oxadiazol-5-yl]aniline
SMILESCCOC(C)(CC)c1noc(-c2cc(Cl)cc(Cl)c2N)n1
InChIInChI=1S/C14H17Cl2N3O2/c1-4-14(3,20-5-2)13-18-12(21-19-13)9-6-8(15)7-10(16)11(9)17/h6-7H,4-5,17H2,1-3H3
InChIKeyNTJZHJNKORBVJB-UHFFFAOYSA-N
MW330.22 g/mol
LogP4.29
Rot. Bonds5

About 2,4-dichloro-6-[3-(2-ethoxybutan-2-yl)-1,2,4-oxadiazol-5-yl]aniline

2,4-dichloro-6-[3-(2-ethoxybutan-2-yl)-1,2,4-oxadiazol-5-yl]aniline (PubChem CID 116740580) has the molecular formula C14H17Cl2N3O2 and a molecular weight of 330.22 g/mol. Its IUPAC name is 2,4-dichloro-6-[3-(2-ethoxybutan-2-yl)-1,2,4-oxadiazol-5-yl]aniline.

Molecular Properties

Compound Name2,4-dichloro-6-[3-(2-ethoxybutan-2-yl)-1,2,4-oxadiazol-5-yl]aniline
PubChem CID116740580
Molecular FormulaC14H17Cl2N3O2
Molecular Weight330.22 g/mol
Exact Mass329.07
IUPAC Name2,4-dichloro-6-[3-(2-ethoxybutan-2-yl)-1,2,4-oxadiazol-5-yl]aniline
SMILESCCOC(C)(CC)c1noc(-c2cc(Cl)cc(Cl)c2N)n1
InChIInChI=1S/C14H17Cl2N3O2/c1-4-14(3,20-5-2)13-18-12(21-19-13)9-6-8(15)7-10(16)11(9)17/h6-7H,4-5,17H2,1-3H3
InChIKeyNTJZHJNKORBVJB-UHFFFAOYSA-N
XLogP4.29
TPSA74.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.22
LogP ≤ 54.29
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

4-chloro-3-[3-(2-ethoxybutan-2-yl)-1,2,4-oxadiazol-5-yl]aniline
CID 116740617
3-[3-(2-ethoxybutan-2-yl)-1,2,4-oxadiazol-5-yl]-5-ethylthiophen-2-amine
CID 116740708
4-chloro-2-[3-(2-ethoxypropan-2-yl)-1,2,4-oxadiazol-5-yl]aniline
CID 116704550
2,4-dichloro-6-[3-(1-ethoxypropyl)-1,2,4-oxadiazol-5-yl]aniline
CID 116701908
2-chloro-6-[3-(3-ethoxypentan-3-yl)-1,2,4-oxadiazol-5-yl]aniline
CID 107051243
2-[3-(2-ethoxybutan-2-yl)-1,2,4-oxadiazol-5-yl]-4-iodophenol
CID 136886118
2,4-dichloro-6-[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]aniline
CID 103146191
3-chloro-2-[3-(3-ethoxypentan-3-yl)-1,2,4-oxadiazol-5-yl]aniline
CID 116741046
2-[3-(2-ethoxybutan-2-yl)-1,2,4-oxadiazol-5-yl]benzoic acid
CID 116743995
3-[3-(3-ethoxypentan-3-yl)-1,2,4-oxadiazol-5-yl]-4-fluoroaniline
CID 116740948
2,4-dichloro-6-[3-[2-(diethylamino)ethyl]-1,2,4-oxadiazol-5-yl]aniline
CID 43331551
4-[3-(2-ethoxybutan-2-yl)-1,2,4-oxadiazol-5-yl]benzene-1,2-diol
CID 136904536

Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-6-[3-(2-ethoxybutan-2-yl)-1,2,4-oxadiazol-5-yl]aniline?
The IUPAC name of 2,4-dichloro-6-[3-(2-ethoxybutan-2-yl)-1,2,4-oxadiazol-5-yl]aniline (CID 116740580) is 2,4-dichloro-6-[3-(2-ethoxybutan-2-yl)-1,2,4-oxadiazol-5-yl]aniline.
What is the SMILES notation for 2,4-dichloro-6-[3-(2-ethoxybutan-2-yl)-1,2,4-oxadiazol-5-yl]aniline?
The canonical SMILES for 2,4-dichloro-6-[3-(2-ethoxybutan-2-yl)-1,2,4-oxadiazol-5-yl]aniline is CCOC(C)(CC)c1noc(-c2cc(Cl)cc(Cl)c2N)n1.
What is the InChIKey of 2,4-dichloro-6-[3-(2-ethoxybutan-2-yl)-1,2,4-oxadiazol-5-yl]aniline?
The InChIKey is NTJZHJNKORBVJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17Cl2N3O2/c1-4-14(3,20-5-2)13-18-12(21-19-13)9-6-8(15)7-10(16)11(9)17/h6-7H,4-5,17H2,1-3H3.
What are the key properties of 2,4-dichloro-6-[3-(2-ethoxybutan-2-yl)-1,2,4-oxadiazol-5-yl]aniline?
2,4-dichloro-6-[3-(2-ethoxybutan-2-yl)-1,2,4-oxadiazol-5-yl]aniline has a molecular weight of 330.22 g/mol, XLogP of 4.29, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-6-[3-(2-ethoxybutan-2-yl)-1,2,4-oxadiazol-5-yl]aniline is sourced from PubChem (CID 116740580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).