2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-1,3-dihydroisoindol-4-amine

C13H16N4O — CID 106420818

IUPAC2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-1,3-dihydroisoindol-4-amine
SMILESCc1noc(CCN2Cc3cccc(N)c3C2)n1
InChIInChI=1S/C13H16N4O/c1-9-15-13(18-16-9)5-6-17-7-10-3-2-4-12(14)11(10)8-17/h2-4H,5-8,14H2,1H3
InChIKeyGSIQOGQVNOAWAA-UHFFFAOYSA-N
MW244.30 g/mol
LogP1.52
Rot. Bonds3

About 2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-1,3-dihydroisoindol-4-amine

2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-1,3-dihydroisoindol-4-amine (PubChem CID 106420818) has the molecular formula C13H16N4O and a molecular weight of 244.30 g/mol. Its IUPAC name is 2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-1,3-dihydroisoindol-4-amine.

Molecular Properties

Compound Name2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-1,3-dihydroisoindol-4-amine
PubChem CID106420818
Molecular FormulaC13H16N4O
Molecular Weight244.30 g/mol
Exact Mass244.13
IUPAC Name2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-1,3-dihydroisoindol-4-amine
SMILESCc1noc(CCN2Cc3cccc(N)c3C2)n1
InChIInChI=1S/C13H16N4O/c1-9-15-13(18-16-9)5-6-17-7-10-3-2-4-12(14)11(10)8-17/h2-4H,5-8,14H2,1H3
InChIKeyGSIQOGQVNOAWAA-UHFFFAOYSA-N
XLogP1.52
TPSA68.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.30
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-1,3-dihydroisoindol-4-amine?
The IUPAC name of 2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-1,3-dihydroisoindol-4-amine (CID 106420818) is 2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-1,3-dihydroisoindol-4-amine.
What is the SMILES notation for 2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-1,3-dihydroisoindol-4-amine?
The canonical SMILES for 2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-1,3-dihydroisoindol-4-amine is Cc1noc(CCN2Cc3cccc(N)c3C2)n1.
What is the InChIKey of 2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-1,3-dihydroisoindol-4-amine?
The InChIKey is GSIQOGQVNOAWAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O/c1-9-15-13(18-16-9)5-6-17-7-10-3-2-4-12(14)11(10)8-17/h2-4H,5-8,14H2,1H3.
What are the key properties of 2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-1,3-dihydroisoindol-4-amine?
2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-1,3-dihydroisoindol-4-amine has a molecular weight of 244.30 g/mol, XLogP of 1.52, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-1,3-dihydroisoindol-4-amine is sourced from PubChem (CID 106420818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).