2-ethoxy-4-methyl-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]aniline

C13H17N3O2 — CID 87029742

IUPAC2-ethoxy-4-methyl-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]aniline
SMILESCCOc1cc(C)ccc1NCc1nc(C)no1
InChIInChI=1S/C13H17N3O2/c1-4-17-12-7-9(2)5-6-11(12)14-8-13-15-10(3)16-18-13/h5-7,14H,4,8H2,1-3H3
InChIKeyOPXJVSPVPTUJMK-UHFFFAOYSA-N
MW247.30 g/mol
LogP2.70
Rot. Bonds5

About 2-ethoxy-4-methyl-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]aniline

2-ethoxy-4-methyl-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]aniline (PubChem CID 87029742) has the molecular formula C13H17N3O2 and a molecular weight of 247.30 g/mol. Its IUPAC name is 2-ethoxy-4-methyl-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]aniline.

Molecular Properties

Compound Name2-ethoxy-4-methyl-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]aniline
PubChem CID87029742
Molecular FormulaC13H17N3O2
Molecular Weight247.30 g/mol
Exact Mass247.13
IUPAC Name2-ethoxy-4-methyl-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]aniline
SMILESCCOc1cc(C)ccc1NCc1nc(C)no1
InChIInChI=1S/C13H17N3O2/c1-4-17-12-7-9(2)5-6-11(12)14-8-13-15-10(3)16-18-13/h5-7,14H,4,8H2,1-3H3
InChIKeyOPXJVSPVPTUJMK-UHFFFAOYSA-N
XLogP2.70
TPSA60.18 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 ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-ethoxy-N-[(2-ethylpyrazol-3-yl)methyl]-4-methylaniline
CID 115762789
2-ethoxy-N-[(2-ethoxyphenyl)methyl]-4-methylaniline
CID 60935397
2-ethoxy-4-methyl-N-(thiophen-3-ylmethyl)aniline
CID 54864631
2-ethoxy-4-methyl-N-[(6-methyl-3-pyridinyl)methyl]aniline
CID 104756640
3-ethoxy-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-4-nitroaniline
CID 63672130
N-[(3,5-difluorophenyl)methyl]-2-ethoxy-4-methylaniline
CID 106528416
6-ethoxy-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]pyridin-2-amine
CID 63590936
3-[(2-ethoxy-4-methylanilino)methyl]phenol
CID 54864734
N-(1-benzofuran-2-ylmethyl)-2-ethoxy-4-methylaniline
CID 60935044
N-[(2-tert-butyl-1,3-thiazol-5-yl)methyl]-2-ethoxy-4-methylaniline
CID 63120648
N-[(4-bromo-5-methylthiophen-2-yl)methyl]-2-ethoxy-4-methylaniline
CID 102834467
2-ethoxy-N-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methyl]-4-methylaniline
CID 79612321

Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-4-methyl-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]aniline?
The IUPAC name of 2-ethoxy-4-methyl-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]aniline (CID 87029742) is 2-ethoxy-4-methyl-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]aniline.
What is the SMILES notation for 2-ethoxy-4-methyl-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]aniline?
The canonical SMILES for 2-ethoxy-4-methyl-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]aniline is CCOc1cc(C)ccc1NCc1nc(C)no1.
What is the InChIKey of 2-ethoxy-4-methyl-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]aniline?
The InChIKey is OPXJVSPVPTUJMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2/c1-4-17-12-7-9(2)5-6-11(12)14-8-13-15-10(3)16-18-13/h5-7,14H,4,8H2,1-3H3.
What are the key properties of 2-ethoxy-4-methyl-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]aniline?
2-ethoxy-4-methyl-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]aniline has a molecular weight of 247.30 g/mol, XLogP of 2.70, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-4-methyl-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]aniline is sourced from PubChem (CID 87029742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).