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

C12H14IN3O — CID 55124209

IUPAC1-[5-(4-iodophenyl)-1,3,4-oxadiazol-2-yl]-N-methylpropan-1-amine
SMILESCCC(NC)c1nnc(-c2ccc(I)cc2)o1
InChIInChI=1S/C12H14IN3O/c1-3-10(14-2)12-16-15-11(17-12)8-4-6-9(13)7-5-8/h4-7,10,14H,3H2,1-2H3
InChIKeyHYDKWHVJHWJYDE-UHFFFAOYSA-N
MW343.17 g/mol
LogP3.01
Rot. Bonds4

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

1-[5-(4-iodophenyl)-1,3,4-oxadiazol-2-yl]-N-methylpropan-1-amine (PubChem CID 55124209) has the molecular formula C12H14IN3O and a molecular weight of 343.17 g/mol. Its IUPAC name is 1-[5-(4-iodophenyl)-1,3,4-oxadiazol-2-yl]-N-methylpropan-1-amine.

Molecular Properties

Compound Name1-[5-(4-iodophenyl)-1,3,4-oxadiazol-2-yl]-N-methylpropan-1-amine
PubChem CID55124209
Molecular FormulaC12H14IN3O
Molecular Weight343.17 g/mol
Exact Mass343.02
IUPAC Name1-[5-(4-iodophenyl)-1,3,4-oxadiazol-2-yl]-N-methylpropan-1-amine
SMILESCCC(NC)c1nnc(-c2ccc(I)cc2)o1
InChIInChI=1S/C12H14IN3O/c1-3-10(14-2)12-16-15-11(17-12)8-4-6-9(13)7-5-8/h4-7,10,14H,3H2,1-2H3
InChIKeyHYDKWHVJHWJYDE-UHFFFAOYSA-N
XLogP3.01
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.17
LogP ≤ 53.01
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 1-[5-(4-iodophenyl)-1,3,4-oxadiazol-2-yl]-N-methylpropan-1-amine?
The IUPAC name of 1-[5-(4-iodophenyl)-1,3,4-oxadiazol-2-yl]-N-methylpropan-1-amine (CID 55124209) is 1-[5-(4-iodophenyl)-1,3,4-oxadiazol-2-yl]-N-methylpropan-1-amine.
What is the SMILES notation for 1-[5-(4-iodophenyl)-1,3,4-oxadiazol-2-yl]-N-methylpropan-1-amine?
The canonical SMILES for 1-[5-(4-iodophenyl)-1,3,4-oxadiazol-2-yl]-N-methylpropan-1-amine is CCC(NC)c1nnc(-c2ccc(I)cc2)o1.
What is the InChIKey of 1-[5-(4-iodophenyl)-1,3,4-oxadiazol-2-yl]-N-methylpropan-1-amine?
The InChIKey is HYDKWHVJHWJYDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14IN3O/c1-3-10(14-2)12-16-15-11(17-12)8-4-6-9(13)7-5-8/h4-7,10,14H,3H2,1-2H3.
What are the key properties of 1-[5-(4-iodophenyl)-1,3,4-oxadiazol-2-yl]-N-methylpropan-1-amine?
1-[5-(4-iodophenyl)-1,3,4-oxadiazol-2-yl]-N-methylpropan-1-amine has a molecular weight of 343.17 g/mol, XLogP of 3.01, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(4-iodophenyl)-1,3,4-oxadiazol-2-yl]-N-methylpropan-1-amine is sourced from PubChem (CID 55124209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).