N-[[(3S)-3-benzyl-2-ethyl-3H-1,2,4-oxadiazol-5-yl]methyl]ethanamine

C14H21N3O — CID 125479106

IUPACN-[[(3S)-3-benzyl-2-ethyl-3H-1,2,4-oxadiazol-5-yl]methyl]ethanamine
SMILESCCNCC1=N[C@H](Cc2ccccc2)N(CC)O1
InChIInChI=1S/C14H21N3O/c1-3-15-11-14-16-13(17(4-2)18-14)10-12-8-6-5-7-9-12/h5-9,13,15H,3-4,10-11H2,1-2H3/t13-/m0/s1
InChIKeyZGRIKSNYIQRTRZ-ZDUSSCGKSA-N
MW247.34 g/mol
LogP1.83
Rot. Bonds6

About N-[[(3S)-3-benzyl-2-ethyl-3H-1,2,4-oxadiazol-5-yl]methyl]ethanamine

N-[[(3S)-3-benzyl-2-ethyl-3H-1,2,4-oxadiazol-5-yl]methyl]ethanamine (PubChem CID 125479106) has the molecular formula C14H21N3O and a molecular weight of 247.34 g/mol. Its IUPAC name is N-[[(3S)-3-benzyl-2-ethyl-3H-1,2,4-oxadiazol-5-yl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[(3S)-3-benzyl-2-ethyl-3H-1,2,4-oxadiazol-5-yl]methyl]ethanamine
PubChem CID125479106
Molecular FormulaC14H21N3O
Molecular Weight247.34 g/mol
Exact Mass247.17
IUPAC NameN-[[(3S)-3-benzyl-2-ethyl-3H-1,2,4-oxadiazol-5-yl]methyl]ethanamine
SMILESCCNCC1=N[C@H](Cc2ccccc2)N(CC)O1
InChIInChI=1S/C14H21N3O/c1-3-15-11-14-16-13(17(4-2)18-14)10-12-8-6-5-7-9-12/h5-9,13,15H,3-4,10-11H2,1-2H3/t13-/m0/s1
InChIKeyZGRIKSNYIQRTRZ-ZDUSSCGKSA-N
XLogP1.83
TPSA36.86 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[[(3S)-3-benzyl-2-ethyl-3H-1,2,4-oxadiazol-5-yl]methyl]ethanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[[(3S)-3-benzyl-2-ethyl-3H-1,2,4-oxadiazol-5-yl]methyl]ethanamine?
The IUPAC name of N-[[(3S)-3-benzyl-2-ethyl-3H-1,2,4-oxadiazol-5-yl]methyl]ethanamine (CID 125479106) is N-[[(3S)-3-benzyl-2-ethyl-3H-1,2,4-oxadiazol-5-yl]methyl]ethanamine.
What is the SMILES notation for N-[[(3S)-3-benzyl-2-ethyl-3H-1,2,4-oxadiazol-5-yl]methyl]ethanamine?
The canonical SMILES for N-[[(3S)-3-benzyl-2-ethyl-3H-1,2,4-oxadiazol-5-yl]methyl]ethanamine is CCNCC1=N[C@H](Cc2ccccc2)N(CC)O1.
What is the InChIKey of N-[[(3S)-3-benzyl-2-ethyl-3H-1,2,4-oxadiazol-5-yl]methyl]ethanamine?
The InChIKey is ZGRIKSNYIQRTRZ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H21N3O/c1-3-15-11-14-16-13(17(4-2)18-14)10-12-8-6-5-7-9-12/h5-9,13,15H,3-4,10-11H2,1-2H3/t13-/m0/s1.
What are the key properties of N-[[(3S)-3-benzyl-2-ethyl-3H-1,2,4-oxadiazol-5-yl]methyl]ethanamine?
N-[[(3S)-3-benzyl-2-ethyl-3H-1,2,4-oxadiazol-5-yl]methyl]ethanamine has a molecular weight of 247.34 g/mol, XLogP of 1.83, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3S)-3-benzyl-2-ethyl-3H-1,2,4-oxadiazol-5-yl]methyl]ethanamine is sourced from PubChem (CID 125479106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).