[3-[[2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]methanamine

C16H20N4O3 — CID 120751671

IUPAC[3-[[2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]methanamine
SMILESNCc1nc(CN2CCCC2c2cccc3c2OCCO3)no1
InChIInChI=1S/C16H20N4O3/c17-9-15-18-14(19-23-15)10-20-6-2-4-12(20)11-3-1-5-13-16(11)22-8-7-21-13/h1,3,5,12H,2,4,6-10,17H2
InChIKeyGTSFOWRBYFPBBI-UHFFFAOYSA-N
MW316.36 g/mol
LogP1.64
Rot. Bonds4

About [3-[[2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]methanamine

[3-[[2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]methanamine (PubChem CID 120751671) has the molecular formula C16H20N4O3 and a molecular weight of 316.36 g/mol. Its IUPAC name is [3-[[2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]methanamine.

Molecular Properties

Compound Name[3-[[2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]methanamine
PubChem CID120751671
Molecular FormulaC16H20N4O3
Molecular Weight316.36 g/mol
Exact Mass316.15
IUPAC Name[3-[[2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]methanamine
SMILESNCc1nc(CN2CCCC2c2cccc3c2OCCO3)no1
InChIInChI=1S/C16H20N4O3/c17-9-15-18-14(19-23-15)10-20-6-2-4-12(20)11-3-1-5-13-16(11)22-8-7-21-13/h1,3,5,12H,2,4,6-10,17H2
InChIKeyGTSFOWRBYFPBBI-UHFFFAOYSA-N
XLogP1.64
TPSA86.64 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[3-[(2-thiophen-2-ylpyrrolidin-1-yl)methyl]-1,2,4-oxadiazol-5-yl]methanamine
CID 120750622
[3-[[2-(3-chlorophenyl)pyrrolidin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]methanamine;hydrochloride
CID 120750995
[3-[(2-thiophen-2-ylpyrrolidin-1-yl)methyl]-1,2,4-oxadiazol-5-yl]methanamine;hydrochloride
CID 120750621
[3-[(2-cyclobutylpyrrolidin-1-yl)methyl]-1,2,4-oxadiazol-5-yl]methanamine
CID 120751601
2-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidin-1-yl]methyl]-5-methyl-1,3,4-thiadiazole
CID 124730454
[3-[[2-(4-fluorophenyl)piperidin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]methanamine
CID 120752300
5-cyclopropyl-3-[1-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)pyrrolidin-2-yl]-1,2,4-oxadiazole
CID 71928467
2-(2,3-dihydro-1,4-benzodioxin-5-yl)-1-[(E)-3-phenylprop-2-enyl]pyrrolidine
CID 166187206
[3-[[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]methanamine
CID 120752744
6-[2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidin-1-yl]pyridine-2-carboxylic acid
CID 122053568
[3-[[2-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]methanamine
CID 120751343
[3-[[2-[(2-chloro-6-fluorophenyl)methyl]pyrrolidin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]methanamine
CID 120751189

Frequently Asked Questions

What is the IUPAC name of [3-[[2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]methanamine?
The IUPAC name of [3-[[2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]methanamine (CID 120751671) is [3-[[2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]methanamine.
What is the SMILES notation for [3-[[2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]methanamine?
The canonical SMILES for [3-[[2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]methanamine is NCc1nc(CN2CCCC2c2cccc3c2OCCO3)no1.
What is the InChIKey of [3-[[2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]methanamine?
The InChIKey is GTSFOWRBYFPBBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O3/c17-9-15-18-14(19-23-15)10-20-6-2-4-12(20)11-3-1-5-13-16(11)22-8-7-21-13/h1,3,5,12H,2,4,6-10,17H2.
What are the key properties of [3-[[2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]methanamine?
[3-[[2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]methanamine has a molecular weight of 316.36 g/mol, XLogP of 1.64, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]methanamine is sourced from PubChem (CID 120751671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).