5-[3-[3-(iodomethyl)phenyl]phenyl]-2,5-dimethyl-1,2,4-oxadiazol-3-amine

C17H18IN3O — CID 89391764

IUPAC5-[3-[3-(iodomethyl)phenyl]phenyl]-2,5-dimethyl-1,2,4-oxadiazol-3-amine
SMILESCN1OC(C)(c2cccc(-c3cccc(CI)c3)c2)N=C1N
InChIInChI=1S/C17H18IN3O/c1-17(20-16(19)21(2)22-17)15-8-4-7-14(10-15)13-6-3-5-12(9-13)11-18/h3-10H,11H2,1-2H3,(H2,19,20)
InChIKeyPBUYJIRORQZTDO-UHFFFAOYSA-N
MW407.26 g/mol
LogP3.65
Rot. Bonds3

About 5-[3-[3-(iodomethyl)phenyl]phenyl]-2,5-dimethyl-1,2,4-oxadiazol-3-amine

5-[3-[3-(iodomethyl)phenyl]phenyl]-2,5-dimethyl-1,2,4-oxadiazol-3-amine (PubChem CID 89391764) has the molecular formula C17H18IN3O and a molecular weight of 407.26 g/mol. Its IUPAC name is 5-[3-[3-(iodomethyl)phenyl]phenyl]-2,5-dimethyl-1,2,4-oxadiazol-3-amine.

Molecular Properties

Compound Name5-[3-[3-(iodomethyl)phenyl]phenyl]-2,5-dimethyl-1,2,4-oxadiazol-3-amine
PubChem CID89391764
Molecular FormulaC17H18IN3O
Molecular Weight407.26 g/mol
Exact Mass407.05
IUPAC Name5-[3-[3-(iodomethyl)phenyl]phenyl]-2,5-dimethyl-1,2,4-oxadiazol-3-amine
SMILESCN1OC(C)(c2cccc(-c3cccc(CI)c3)c2)N=C1N
InChIInChI=1S/C17H18IN3O/c1-17(20-16(19)21(2)22-17)15-8-4-7-14(10-15)13-6-3-5-12(9-13)11-18/h3-10H,11H2,1-2H3,(H2,19,20)
InChIKeyPBUYJIRORQZTDO-UHFFFAOYSA-N
XLogP3.65
TPSA50.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.26
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[3-(iodomethyl)phenyl]phenyl]-2,5-dimethyl-1,2,4-oxadiazol-3-amine?
The IUPAC name of 5-[3-[3-(iodomethyl)phenyl]phenyl]-2,5-dimethyl-1,2,4-oxadiazol-3-amine (CID 89391764) is 5-[3-[3-(iodomethyl)phenyl]phenyl]-2,5-dimethyl-1,2,4-oxadiazol-3-amine.
What is the SMILES notation for 5-[3-[3-(iodomethyl)phenyl]phenyl]-2,5-dimethyl-1,2,4-oxadiazol-3-amine?
The canonical SMILES for 5-[3-[3-(iodomethyl)phenyl]phenyl]-2,5-dimethyl-1,2,4-oxadiazol-3-amine is CN1OC(C)(c2cccc(-c3cccc(CI)c3)c2)N=C1N.
What is the InChIKey of 5-[3-[3-(iodomethyl)phenyl]phenyl]-2,5-dimethyl-1,2,4-oxadiazol-3-amine?
The InChIKey is PBUYJIRORQZTDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18IN3O/c1-17(20-16(19)21(2)22-17)15-8-4-7-14(10-15)13-6-3-5-12(9-13)11-18/h3-10H,11H2,1-2H3,(H2,19,20).
What are the key properties of 5-[3-[3-(iodomethyl)phenyl]phenyl]-2,5-dimethyl-1,2,4-oxadiazol-3-amine?
5-[3-[3-(iodomethyl)phenyl]phenyl]-2,5-dimethyl-1,2,4-oxadiazol-3-amine has a molecular weight of 407.26 g/mol, XLogP of 3.65, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[3-(iodomethyl)phenyl]phenyl]-2,5-dimethyl-1,2,4-oxadiazol-3-amine is sourced from PubChem (CID 89391764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).