1-(1,3-benzodioxol-5-yl)-N-(1,2,4-oxadiazol-3-ylmethyl)ethanamine

C12H13N3O3 — CID 106393940

IUPAC1-(1,3-benzodioxol-5-yl)-N-(1,2,4-oxadiazol-3-ylmethyl)ethanamine
SMILESCC(NCc1ncon1)c1ccc2c(c1)OCO2
InChIInChI=1S/C12H13N3O3/c1-8(13-5-12-14-6-18-15-12)9-2-3-10-11(4-9)17-7-16-10/h2-4,6,8,13H,5,7H2,1H3
InChIKeyKROVJNCWZRJWJH-UHFFFAOYSA-N
MW247.25 g/mol
LogP1.65
Rot. Bonds4

About 1-(1,3-benzodioxol-5-yl)-N-(1,2,4-oxadiazol-3-ylmethyl)ethanamine

1-(1,3-benzodioxol-5-yl)-N-(1,2,4-oxadiazol-3-ylmethyl)ethanamine (PubChem CID 106393940) has the molecular formula C12H13N3O3 and a molecular weight of 247.25 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-N-(1,2,4-oxadiazol-3-ylmethyl)ethanamine.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-N-(1,2,4-oxadiazol-3-ylmethyl)ethanamine
PubChem CID106393940
Molecular FormulaC12H13N3O3
Molecular Weight247.25 g/mol
Exact Mass247.10
IUPAC Name1-(1,3-benzodioxol-5-yl)-N-(1,2,4-oxadiazol-3-ylmethyl)ethanamine
SMILESCC(NCc1ncon1)c1ccc2c(c1)OCO2
InChIInChI=1S/C12H13N3O3/c1-8(13-5-12-14-6-18-15-12)9-2-3-10-11(4-9)17-7-16-10/h2-4,6,8,13H,5,7H2,1H3
InChIKeyKROVJNCWZRJWJH-UHFFFAOYSA-N
XLogP1.65
TPSA69.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.25
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]amino]ethanol
CID 29083160
1-(1,3-benzodioxol-5-yl)-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]ethanamine
CID 43689451
1-(1,3-benzodioxol-5-yl)-N-(pyrazin-2-ylmethyl)ethanamine
CID 62762166
5-[1-(1,2,4-oxadiazol-3-ylmethylamino)ethyl]-1,3-dihydrobenzimidazol-2-one
CID 106392827
1-(1,3-benzodioxol-5-yl)-N-methylethanamine
CID 6424509
N-(1,2,4-oxadiazol-3-ylmethyl)-1-(4-propan-2-yloxyphenyl)ethanamine
CID 106392553
(1R)-1-(1,3-benzodioxol-5-yl)-N-[(1-methylpyrazol-4-yl)methyl]ethanamine
CID 93263726
1-(1,3-benzodioxol-5-yl)-N-[(2,6-difluorophenyl)methyl]ethanamine
CID 43689423
1-(1,3-benzodioxol-5-yl)-N-[(1-methyltriazol-4-yl)methyl]ethanamine
CID 62755414
1-[1-(1,3-benzodioxol-5-yl)ethylamino]propan-2-ol
CID 43499381
N-[1-(1,3-benzodioxol-5-yl)ethyl]-3,3,3-trifluoropropan-1-amine
CID 63226050
1-(1,3-benzodioxol-5-yl)-N-[(5-bromothiophen-2-yl)methyl]ethanamine
CID 43434017

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-N-(1,2,4-oxadiazol-3-ylmethyl)ethanamine?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-N-(1,2,4-oxadiazol-3-ylmethyl)ethanamine (CID 106393940) is 1-(1,3-benzodioxol-5-yl)-N-(1,2,4-oxadiazol-3-ylmethyl)ethanamine.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-N-(1,2,4-oxadiazol-3-ylmethyl)ethanamine?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-N-(1,2,4-oxadiazol-3-ylmethyl)ethanamine is CC(NCc1ncon1)c1ccc2c(c1)OCO2.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-N-(1,2,4-oxadiazol-3-ylmethyl)ethanamine?
The InChIKey is KROVJNCWZRJWJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O3/c1-8(13-5-12-14-6-18-15-12)9-2-3-10-11(4-9)17-7-16-10/h2-4,6,8,13H,5,7H2,1H3.
What are the key properties of 1-(1,3-benzodioxol-5-yl)-N-(1,2,4-oxadiazol-3-ylmethyl)ethanamine?
1-(1,3-benzodioxol-5-yl)-N-(1,2,4-oxadiazol-3-ylmethyl)ethanamine has a molecular weight of 247.25 g/mol, XLogP of 1.65, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-N-(1,2,4-oxadiazol-3-ylmethyl)ethanamine is sourced from PubChem (CID 106393940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).