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

C14H18ClN3O2 — CID 116703123

IUPAC2-chloro-4-[3-(1-ethoxy-2-methylpropyl)-1,2,4-oxadiazol-5-yl]aniline
SMILESCCOC(c1noc(-c2ccc(N)c(Cl)c2)n1)C(C)C
InChIInChI=1S/C14H18ClN3O2/c1-4-19-12(8(2)3)13-17-14(20-18-13)9-5-6-11(16)10(15)7-9/h5-8,12H,4,16H2,1-3H3
InChIKeyZWXMSAPXPDUKEZ-UHFFFAOYSA-N
MW295.77 g/mol
LogP3.71
Rot. Bonds5

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

2-chloro-4-[3-(1-ethoxy-2-methylpropyl)-1,2,4-oxadiazol-5-yl]aniline (PubChem CID 116703123) has the molecular formula C14H18ClN3O2 and a molecular weight of 295.77 g/mol. Its IUPAC name is 2-chloro-4-[3-(1-ethoxy-2-methylpropyl)-1,2,4-oxadiazol-5-yl]aniline.

Molecular Properties

Compound Name2-chloro-4-[3-(1-ethoxy-2-methylpropyl)-1,2,4-oxadiazol-5-yl]aniline
PubChem CID116703123
Molecular FormulaC14H18ClN3O2
Molecular Weight295.77 g/mol
Exact Mass295.11
IUPAC Name2-chloro-4-[3-(1-ethoxy-2-methylpropyl)-1,2,4-oxadiazol-5-yl]aniline
SMILESCCOC(c1noc(-c2ccc(N)c(Cl)c2)n1)C(C)C
InChIInChI=1S/C14H18ClN3O2/c1-4-19-12(8(2)3)13-17-14(20-18-13)9-5-6-11(16)10(15)7-9/h5-8,12H,4,16H2,1-3H3
InChIKeyZWXMSAPXPDUKEZ-UHFFFAOYSA-N
XLogP3.71
TPSA74.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.77
LogP ≤ 53.71
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-[3-(1-ethoxy-2-methylpropyl)-1,2,4-oxadiazol-5-yl]-2-methoxyaniline
CID 116703236
2-[3-(1-ethoxy-2-methylpropyl)-1,2,4-oxadiazol-5-yl]-4-methylaniline
CID 116703169
[3-[3-(1-ethoxy-2-methylpropyl)-1,2,4-oxadiazol-5-yl]phenyl]methanamine
CID 116703177
2-[4-[3-(1-ethoxy-2-methylpropyl)-1,2,4-oxadiazol-5-yl]phenyl]ethanamine
CID 116703234
2-[3-(1-ethoxy-2-methylpropyl)-1,2,4-oxadiazol-5-yl]pyridin-3-amine
CID 116703194
2-[3-(1-ethoxy-2-methylpropyl)-1,2,4-oxadiazol-5-yl]-3-methylaniline
CID 116703046
4-[3-(1-ethoxy-2-methylpropyl)-1,2,4-oxadiazol-5-yl]pyridin-3-amine
CID 116703289
4-[3-(1-ethoxy-2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]-2-methylaniline
CID 116704204
2-fluoro-4-[3-(1-methoxy-2-methylpropyl)-1,2,4-oxadiazol-5-yl]aniline
CID 116702974
5-(4-amino-3-chlorophenyl)-1,2,4-oxadiazol-3-amine
CID 65416842
2-chloro-5-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)aniline
CID 28541006
5-(3-chloro-4-methylphenyl)-3-(1-chloropropyl)-1,2,4-oxadiazole
CID 103095689

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[3-(1-ethoxy-2-methylpropyl)-1,2,4-oxadiazol-5-yl]aniline?
The IUPAC name of 2-chloro-4-[3-(1-ethoxy-2-methylpropyl)-1,2,4-oxadiazol-5-yl]aniline (CID 116703123) is 2-chloro-4-[3-(1-ethoxy-2-methylpropyl)-1,2,4-oxadiazol-5-yl]aniline.
What is the SMILES notation for 2-chloro-4-[3-(1-ethoxy-2-methylpropyl)-1,2,4-oxadiazol-5-yl]aniline?
The canonical SMILES for 2-chloro-4-[3-(1-ethoxy-2-methylpropyl)-1,2,4-oxadiazol-5-yl]aniline is CCOC(c1noc(-c2ccc(N)c(Cl)c2)n1)C(C)C.
What is the InChIKey of 2-chloro-4-[3-(1-ethoxy-2-methylpropyl)-1,2,4-oxadiazol-5-yl]aniline?
The InChIKey is ZWXMSAPXPDUKEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClN3O2/c1-4-19-12(8(2)3)13-17-14(20-18-13)9-5-6-11(16)10(15)7-9/h5-8,12H,4,16H2,1-3H3.
What are the key properties of 2-chloro-4-[3-(1-ethoxy-2-methylpropyl)-1,2,4-oxadiazol-5-yl]aniline?
2-chloro-4-[3-(1-ethoxy-2-methylpropyl)-1,2,4-oxadiazol-5-yl]aniline has a molecular weight of 295.77 g/mol, XLogP of 3.71, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[3-(1-ethoxy-2-methylpropyl)-1,2,4-oxadiazol-5-yl]aniline is sourced from PubChem (CID 116703123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).