5-(2-chloroethyl)-N-(4-propan-2-yloxyphenyl)-1,3,4-oxadiazol-2-amine

C13H16ClN3O2 — CID 106956528

IUPAC5-(2-chloroethyl)-N-(4-propan-2-yloxyphenyl)-1,3,4-oxadiazol-2-amine
SMILESCC(C)Oc1ccc(Nc2nnc(CCCl)o2)cc1
InChIInChI=1S/C13H16ClN3O2/c1-9(2)18-11-5-3-10(4-6-11)15-13-17-16-12(19-13)7-8-14/h3-6,9H,7-8H2,1-2H3,(H,15,17)
InChIKeyJZXIBPULNLZVOR-UHFFFAOYSA-N
MW281.74 g/mol
LogP3.38
Rot. Bonds6

About 5-(2-chloroethyl)-N-(4-propan-2-yloxyphenyl)-1,3,4-oxadiazol-2-amine

5-(2-chloroethyl)-N-(4-propan-2-yloxyphenyl)-1,3,4-oxadiazol-2-amine (PubChem CID 106956528) has the molecular formula C13H16ClN3O2 and a molecular weight of 281.74 g/mol. Its IUPAC name is 5-(2-chloroethyl)-N-(4-propan-2-yloxyphenyl)-1,3,4-oxadiazol-2-amine.

Molecular Properties

Compound Name5-(2-chloroethyl)-N-(4-propan-2-yloxyphenyl)-1,3,4-oxadiazol-2-amine
PubChem CID106956528
Molecular FormulaC13H16ClN3O2
Molecular Weight281.74 g/mol
Exact Mass281.09
IUPAC Name5-(2-chloroethyl)-N-(4-propan-2-yloxyphenyl)-1,3,4-oxadiazol-2-amine
SMILESCC(C)Oc1ccc(Nc2nnc(CCCl)o2)cc1
InChIInChI=1S/C13H16ClN3O2/c1-9(2)18-11-5-3-10(4-6-11)15-13-17-16-12(19-13)7-8-14/h3-6,9H,7-8H2,1-2H3,(H,15,17)
InChIKeyJZXIBPULNLZVOR-UHFFFAOYSA-N
XLogP3.38
TPSA60.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.74
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(2-chloroethyl)-N-(4-propan-2-yloxyphenyl)-1,3,4-oxadiazol-2-amine?
The IUPAC name of 5-(2-chloroethyl)-N-(4-propan-2-yloxyphenyl)-1,3,4-oxadiazol-2-amine (CID 106956528) is 5-(2-chloroethyl)-N-(4-propan-2-yloxyphenyl)-1,3,4-oxadiazol-2-amine.
What is the SMILES notation for 5-(2-chloroethyl)-N-(4-propan-2-yloxyphenyl)-1,3,4-oxadiazol-2-amine?
The canonical SMILES for 5-(2-chloroethyl)-N-(4-propan-2-yloxyphenyl)-1,3,4-oxadiazol-2-amine is CC(C)Oc1ccc(Nc2nnc(CCCl)o2)cc1.
What is the InChIKey of 5-(2-chloroethyl)-N-(4-propan-2-yloxyphenyl)-1,3,4-oxadiazol-2-amine?
The InChIKey is JZXIBPULNLZVOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN3O2/c1-9(2)18-11-5-3-10(4-6-11)15-13-17-16-12(19-13)7-8-14/h3-6,9H,7-8H2,1-2H3,(H,15,17).
What are the key properties of 5-(2-chloroethyl)-N-(4-propan-2-yloxyphenyl)-1,3,4-oxadiazol-2-amine?
5-(2-chloroethyl)-N-(4-propan-2-yloxyphenyl)-1,3,4-oxadiazol-2-amine has a molecular weight of 281.74 g/mol, XLogP of 3.38, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-chloroethyl)-N-(4-propan-2-yloxyphenyl)-1,3,4-oxadiazol-2-amine is sourced from PubChem (CID 106956528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).