N-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3,4-oxadiazol-2-yl]methyl]propan-2-amine

C14H17N3O3 — CID 62137759

IUPACN-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3,4-oxadiazol-2-yl]methyl]propan-2-amine
SMILESCC(C)NCc1nnc(C2COc3ccccc3O2)o1
InChIInChI=1S/C14H17N3O3/c1-9(2)15-7-13-16-17-14(20-13)12-8-18-10-5-3-4-6-11(10)19-12/h3-6,9,12,15H,7-8H2,1-2H3
InChIKeyUTOAFRZIODYJKZ-UHFFFAOYSA-N
MW275.31 g/mol
LogP2.08
Rot. Bonds4

About N-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3,4-oxadiazol-2-yl]methyl]propan-2-amine

N-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3,4-oxadiazol-2-yl]methyl]propan-2-amine (PubChem CID 62137759) has the molecular formula C14H17N3O3 and a molecular weight of 275.31 g/mol. Its IUPAC name is N-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3,4-oxadiazol-2-yl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3,4-oxadiazol-2-yl]methyl]propan-2-amine
PubChem CID62137759
Molecular FormulaC14H17N3O3
Molecular Weight275.31 g/mol
Exact Mass275.13
IUPAC NameN-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3,4-oxadiazol-2-yl]methyl]propan-2-amine
SMILESCC(C)NCc1nnc(C2COc3ccccc3O2)o1
InChIInChI=1S/C14H17N3O3/c1-9(2)15-7-13-16-17-14(20-13)12-8-18-10-5-3-4-6-11(10)19-12/h3-6,9,12,15H,7-8H2,1-2H3
InChIKeyUTOAFRZIODYJKZ-UHFFFAOYSA-N
XLogP2.08
TPSA69.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.31
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3,4-oxadiazol-2-yl]methyl]propan-2-amine with MolForge

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Related Compounds

2-(chloromethyl)-5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3,4-oxadiazole
CID 5190640
2-chloro-5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3,4-oxadiazole
CID 114771029
N-[[2-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3-thiazol-5-yl]methyl]propan-2-amine
CID 65351521
potassium 5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3,4-oxadiazole-2-thiolate
CID 146020826
N-[[5-(2,3-dihydro-1-benzofuran-2-yl)-1,3,4-oxadiazol-2-yl]methyl]ethanamine
CID 62137024
2-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-5-[(3S)-oxolan-3-yl]-1,3,4-oxadiazole
CID 129489389
2-(cyclohexylmethylsulfanyl)-5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-1,3,4-oxadiazole
CID 94873297
2-(2,3-dihydro-1,4-benzodioxin-3-yl)-5-[(2-methylphenyl)methylsulfanyl]-1,3,4-oxadiazole
CID 46670168
N-benzyl-2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-ethylpropanamide
CID 46824726
N-[[5-(5-methyloxolan-3-yl)-1,3,4-oxadiazol-2-yl]methyl]propan-2-amine
CID 114827216
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N'-propan-2-ylethane-1,2-diamine
CID 113405291
2-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-5-[[(3R)-1-methylpiperidin-3-yl]methylsulfanyl]-1,3,4-oxadiazole
CID 124819616

Frequently Asked Questions

What is the IUPAC name of N-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3,4-oxadiazol-2-yl]methyl]propan-2-amine?
The IUPAC name of N-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3,4-oxadiazol-2-yl]methyl]propan-2-amine (CID 62137759) is N-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3,4-oxadiazol-2-yl]methyl]propan-2-amine.
What is the SMILES notation for N-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3,4-oxadiazol-2-yl]methyl]propan-2-amine?
The canonical SMILES for N-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3,4-oxadiazol-2-yl]methyl]propan-2-amine is CC(C)NCc1nnc(C2COc3ccccc3O2)o1.
What is the InChIKey of N-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3,4-oxadiazol-2-yl]methyl]propan-2-amine?
The InChIKey is UTOAFRZIODYJKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O3/c1-9(2)15-7-13-16-17-14(20-13)12-8-18-10-5-3-4-6-11(10)19-12/h3-6,9,12,15H,7-8H2,1-2H3.
What are the key properties of N-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3,4-oxadiazol-2-yl]methyl]propan-2-amine?
N-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3,4-oxadiazol-2-yl]methyl]propan-2-amine has a molecular weight of 275.31 g/mol, XLogP of 2.08, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3,4-oxadiazol-2-yl]methyl]propan-2-amine is sourced from PubChem (CID 62137759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).