(1S)-1-[3-[ethoxy(phenyl)methyl]-1,2,4-oxadiazol-5-yl]ethanamine

C13H17N3O2 — CID 104899946

IUPAC(1S)-1-[3-[ethoxy(phenyl)methyl]-1,2,4-oxadiazol-5-yl]ethanamine
SMILESCCOC(c1ccccc1)c1noc([C@H](C)N)n1
InChIInChI=1S/C13H17N3O2/c1-3-17-11(10-7-5-4-6-8-10)12-15-13(9(2)14)18-16-12/h4-9,11H,3,14H2,1-2H3/t9-,11?/m0/s1
InChIKeyBXIZZTBLMBHDBC-FTNKSUMCSA-N
MW247.30 g/mol
LogP2.22
Rot. Bonds5

About (1S)-1-[3-[ethoxy(phenyl)methyl]-1,2,4-oxadiazol-5-yl]ethanamine

(1S)-1-[3-[ethoxy(phenyl)methyl]-1,2,4-oxadiazol-5-yl]ethanamine (PubChem CID 104899946) has the molecular formula C13H17N3O2 and a molecular weight of 247.30 g/mol. Its IUPAC name is (1S)-1-[3-[ethoxy(phenyl)methyl]-1,2,4-oxadiazol-5-yl]ethanamine.

Molecular Properties

Compound Name(1S)-1-[3-[ethoxy(phenyl)methyl]-1,2,4-oxadiazol-5-yl]ethanamine
PubChem CID104899946
Molecular FormulaC13H17N3O2
Molecular Weight247.30 g/mol
Exact Mass247.13
IUPAC Name(1S)-1-[3-[ethoxy(phenyl)methyl]-1,2,4-oxadiazol-5-yl]ethanamine
SMILESCCOC(c1ccccc1)c1noc([C@H](C)N)n1
InChIInChI=1S/C13H17N3O2/c1-3-17-11(10-7-5-4-6-8-10)12-15-13(9(2)14)18-16-12/h4-9,11H,3,14H2,1-2H3/t9-,11?/m0/s1
InChIKeyBXIZZTBLMBHDBC-FTNKSUMCSA-N
XLogP2.22
TPSA74.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.30
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-[3-[ethoxy(phenyl)methyl]-1,2,4-oxadiazol-5-yl]ethanamine?
The IUPAC name of (1S)-1-[3-[ethoxy(phenyl)methyl]-1,2,4-oxadiazol-5-yl]ethanamine (CID 104899946) is (1S)-1-[3-[ethoxy(phenyl)methyl]-1,2,4-oxadiazol-5-yl]ethanamine.
What is the SMILES notation for (1S)-1-[3-[ethoxy(phenyl)methyl]-1,2,4-oxadiazol-5-yl]ethanamine?
The canonical SMILES for (1S)-1-[3-[ethoxy(phenyl)methyl]-1,2,4-oxadiazol-5-yl]ethanamine is CCOC(c1ccccc1)c1noc([C@H](C)N)n1.
What is the InChIKey of (1S)-1-[3-[ethoxy(phenyl)methyl]-1,2,4-oxadiazol-5-yl]ethanamine?
The InChIKey is BXIZZTBLMBHDBC-FTNKSUMCSA-N. The full InChI is InChI=1S/C13H17N3O2/c1-3-17-11(10-7-5-4-6-8-10)12-15-13(9(2)14)18-16-12/h4-9,11H,3,14H2,1-2H3/t9-,11?/m0/s1.
What are the key properties of (1S)-1-[3-[ethoxy(phenyl)methyl]-1,2,4-oxadiazol-5-yl]ethanamine?
(1S)-1-[3-[ethoxy(phenyl)methyl]-1,2,4-oxadiazol-5-yl]ethanamine has a molecular weight of 247.30 g/mol, XLogP of 2.22, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[3-[ethoxy(phenyl)methyl]-1,2,4-oxadiazol-5-yl]ethanamine is sourced from PubChem (CID 104899946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).