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

C13H15N3O3 — CID 61326268

IUPAC1-[5-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-3-yl]-2-methylpropan-1-amine
SMILESCC(C)C(N)c1noc(-c2ccc3c(c2)OCO3)n1
InChIInChI=1S/C13H15N3O3/c1-7(2)11(14)12-15-13(19-16-12)8-3-4-9-10(5-8)18-6-17-9/h3-5,7,11H,6,14H2,1-2H3
InChIKeyMNHSQXOOOMBEEN-UHFFFAOYSA-N
MW261.28 g/mol
LogP2.12
Rot. Bonds3

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

1-[5-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-3-yl]-2-methylpropan-1-amine (PubChem CID 61326268) has the molecular formula C13H15N3O3 and a molecular weight of 261.28 g/mol. Its IUPAC name is 1-[5-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-3-yl]-2-methylpropan-1-amine.

Molecular Properties

Compound Name1-[5-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-3-yl]-2-methylpropan-1-amine
PubChem CID61326268
Molecular FormulaC13H15N3O3
Molecular Weight261.28 g/mol
Exact Mass261.11
IUPAC Name1-[5-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-3-yl]-2-methylpropan-1-amine
SMILESCC(C)C(N)c1noc(-c2ccc3c(c2)OCO3)n1
InChIInChI=1S/C13H15N3O3/c1-7(2)11(14)12-15-13(19-16-12)8-3-4-9-10(5-8)18-6-17-9/h3-5,7,11H,6,14H2,1-2H3
InChIKeyMNHSQXOOOMBEEN-UHFFFAOYSA-N
XLogP2.12
TPSA83.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-3-yl]-2-methylpropan-1-amine?
The IUPAC name of 1-[5-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-3-yl]-2-methylpropan-1-amine (CID 61326268) is 1-[5-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-3-yl]-2-methylpropan-1-amine.
What is the SMILES notation for 1-[5-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-3-yl]-2-methylpropan-1-amine?
The canonical SMILES for 1-[5-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-3-yl]-2-methylpropan-1-amine is CC(C)C(N)c1noc(-c2ccc3c(c2)OCO3)n1.
What is the InChIKey of 1-[5-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-3-yl]-2-methylpropan-1-amine?
The InChIKey is MNHSQXOOOMBEEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O3/c1-7(2)11(14)12-15-13(19-16-12)8-3-4-9-10(5-8)18-6-17-9/h3-5,7,11H,6,14H2,1-2H3.
What are the key properties of 1-[5-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-3-yl]-2-methylpropan-1-amine?
1-[5-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-3-yl]-2-methylpropan-1-amine has a molecular weight of 261.28 g/mol, XLogP of 2.12, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-3-yl]-2-methylpropan-1-amine is sourced from PubChem (CID 61326268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).