3-[5-(2-iodophenyl)-1,2,4-oxadiazol-3-yl]pentan-3-amine

C13H16IN3O — CID 61326504

IUPAC3-[5-(2-iodophenyl)-1,2,4-oxadiazol-3-yl]pentan-3-amine
SMILESCCC(N)(CC)c1noc(-c2ccccc2I)n1
InChIInChI=1S/C13H16IN3O/c1-3-13(15,4-2)12-16-11(18-17-12)9-7-5-6-8-10(9)14/h5-8H,3-4,15H2,1-2H3
InChIKeySSTSNZBFZWJZRZ-UHFFFAOYSA-N
MW357.20 g/mol
LogP3.32
Rot. Bonds4

About 3-[5-(2-iodophenyl)-1,2,4-oxadiazol-3-yl]pentan-3-amine

3-[5-(2-iodophenyl)-1,2,4-oxadiazol-3-yl]pentan-3-amine (PubChem CID 61326504) has the molecular formula C13H16IN3O and a molecular weight of 357.20 g/mol. Its IUPAC name is 3-[5-(2-iodophenyl)-1,2,4-oxadiazol-3-yl]pentan-3-amine.

Molecular Properties

Compound Name3-[5-(2-iodophenyl)-1,2,4-oxadiazol-3-yl]pentan-3-amine
PubChem CID61326504
Molecular FormulaC13H16IN3O
Molecular Weight357.20 g/mol
Exact Mass357.03
IUPAC Name3-[5-(2-iodophenyl)-1,2,4-oxadiazol-3-yl]pentan-3-amine
SMILESCCC(N)(CC)c1noc(-c2ccccc2I)n1
InChIInChI=1S/C13H16IN3O/c1-3-13(15,4-2)12-16-11(18-17-12)9-7-5-6-8-10(9)14/h5-8H,3-4,15H2,1-2H3
InChIKeySSTSNZBFZWJZRZ-UHFFFAOYSA-N
XLogP3.32
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.20
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(2-iodophenyl)-1,2,4-oxadiazol-3-yl]pentan-3-amine?
The IUPAC name of 3-[5-(2-iodophenyl)-1,2,4-oxadiazol-3-yl]pentan-3-amine (CID 61326504) is 3-[5-(2-iodophenyl)-1,2,4-oxadiazol-3-yl]pentan-3-amine.
What is the SMILES notation for 3-[5-(2-iodophenyl)-1,2,4-oxadiazol-3-yl]pentan-3-amine?
The canonical SMILES for 3-[5-(2-iodophenyl)-1,2,4-oxadiazol-3-yl]pentan-3-amine is CCC(N)(CC)c1noc(-c2ccccc2I)n1.
What is the InChIKey of 3-[5-(2-iodophenyl)-1,2,4-oxadiazol-3-yl]pentan-3-amine?
The InChIKey is SSTSNZBFZWJZRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16IN3O/c1-3-13(15,4-2)12-16-11(18-17-12)9-7-5-6-8-10(9)14/h5-8H,3-4,15H2,1-2H3.
What are the key properties of 3-[5-(2-iodophenyl)-1,2,4-oxadiazol-3-yl]pentan-3-amine?
3-[5-(2-iodophenyl)-1,2,4-oxadiazol-3-yl]pentan-3-amine has a molecular weight of 357.20 g/mol, XLogP of 3.32, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(2-iodophenyl)-1,2,4-oxadiazol-3-yl]pentan-3-amine is sourced from PubChem (CID 61326504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).