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

C12H14IN3O — CID 61325232

IUPAC1-[5-(4-iodophenyl)-1,2,4-oxadiazol-3-yl]-2-methylpropan-1-amine
SMILESCC(C)C(N)c1noc(-c2ccc(I)cc2)n1
InChIInChI=1S/C12H14IN3O/c1-7(2)10(14)11-15-12(17-16-11)8-3-5-9(13)6-4-8/h3-7,10H,14H2,1-2H3
InChIKeyGKJBNNQSKAKSQF-UHFFFAOYSA-N
MW343.17 g/mol
LogP3.00
Rot. Bonds3

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

1-[5-(4-iodophenyl)-1,2,4-oxadiazol-3-yl]-2-methylpropan-1-amine (PubChem CID 61325232) has the molecular formula C12H14IN3O and a molecular weight of 343.17 g/mol. Its IUPAC name is 1-[5-(4-iodophenyl)-1,2,4-oxadiazol-3-yl]-2-methylpropan-1-amine.

Molecular Properties

Compound Name1-[5-(4-iodophenyl)-1,2,4-oxadiazol-3-yl]-2-methylpropan-1-amine
PubChem CID61325232
Molecular FormulaC12H14IN3O
Molecular Weight343.17 g/mol
Exact Mass343.02
IUPAC Name1-[5-(4-iodophenyl)-1,2,4-oxadiazol-3-yl]-2-methylpropan-1-amine
SMILESCC(C)C(N)c1noc(-c2ccc(I)cc2)n1
InChIInChI=1S/C12H14IN3O/c1-7(2)10(14)11-15-12(17-16-11)8-3-5-9(13)6-4-8/h3-7,10H,14H2,1-2H3
InChIKeyGKJBNNQSKAKSQF-UHFFFAOYSA-N
XLogP3.00
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.17
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-[3-(1-amino-2-methylpropyl)-1,2,4-oxadiazol-5-yl]-1H-pyridin-2-one
CID 136966696
2-methyl-1-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]propan-1-amine
CID 61325235
1-[5-(1,3-dihydro-2-benzofuran-5-yl)-1,2,4-oxadiazol-3-yl]-2-methylpropan-1-amine
CID 63743359
1-[5-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-3-yl]-2-methylpropan-1-amine
CID 61326268
1-[5-(3-fluorophenyl)-1,2,4-oxadiazol-3-yl]-2-methylpropan-1-amine
CID 61325023
1-[5-(4-bromophenyl)-1,2,4-oxadiazol-3-yl]ethanamine
CID 61326439
3-[3-(1-amino-2-methylpropyl)-1,2,4-oxadiazol-5-yl]-N,N-dimethylaniline
CID 61324207
3,5-bis(4-iodophenyl)-1,2,4-oxadiazole
CID 21231936
1-[5-(3-bromo-2-pyridinyl)-1,2,4-oxadiazol-3-yl]-2-methylpropan-1-amine
CID 107525506
2-methyl-1-[5-(2-methyl-1,3-thiazol-5-yl)-1,2,4-oxadiazol-3-yl]propan-1-amine
CID 104879994
1-[5-(5-bromo-2-chlorophenyl)-1,2,4-oxadiazol-3-yl]-2-methylpropan-1-amine
CID 61324411
[5-(4-iodophenyl)-1,2,4-oxadiazol-3-yl]methanamine
CID 61323759

Frequently Asked Questions

What is the IUPAC name of 1-[5-(4-iodophenyl)-1,2,4-oxadiazol-3-yl]-2-methylpropan-1-amine?
The IUPAC name of 1-[5-(4-iodophenyl)-1,2,4-oxadiazol-3-yl]-2-methylpropan-1-amine (CID 61325232) is 1-[5-(4-iodophenyl)-1,2,4-oxadiazol-3-yl]-2-methylpropan-1-amine.
What is the SMILES notation for 1-[5-(4-iodophenyl)-1,2,4-oxadiazol-3-yl]-2-methylpropan-1-amine?
The canonical SMILES for 1-[5-(4-iodophenyl)-1,2,4-oxadiazol-3-yl]-2-methylpropan-1-amine is CC(C)C(N)c1noc(-c2ccc(I)cc2)n1.
What is the InChIKey of 1-[5-(4-iodophenyl)-1,2,4-oxadiazol-3-yl]-2-methylpropan-1-amine?
The InChIKey is GKJBNNQSKAKSQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14IN3O/c1-7(2)10(14)11-15-12(17-16-11)8-3-5-9(13)6-4-8/h3-7,10H,14H2,1-2H3.
What are the key properties of 1-[5-(4-iodophenyl)-1,2,4-oxadiazol-3-yl]-2-methylpropan-1-amine?
1-[5-(4-iodophenyl)-1,2,4-oxadiazol-3-yl]-2-methylpropan-1-amine has a molecular weight of 343.17 g/mol, XLogP of 3.00, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(4-iodophenyl)-1,2,4-oxadiazol-3-yl]-2-methylpropan-1-amine is sourced from PubChem (CID 61325232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).