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

C14H17N3O2 — CID 65329788

IUPAC4-methyl-2-[3-(oxan-4-yl)-1,2,4-oxadiazol-5-yl]aniline
SMILESCc1ccc(N)c(-c2nc(C3CCOCC3)no2)c1
InChIInChI=1S/C14H17N3O2/c1-9-2-3-12(15)11(8-9)14-16-13(17-19-14)10-4-6-18-7-5-10/h2-3,8,10H,4-7,15H2,1H3
InChIKeyHSNZGRYGZGMGOB-UHFFFAOYSA-N
MW259.31 g/mol
LogP2.52
Rot. Bonds2

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

4-methyl-2-[3-(oxan-4-yl)-1,2,4-oxadiazol-5-yl]aniline (PubChem CID 65329788) has the molecular formula C14H17N3O2 and a molecular weight of 259.31 g/mol. Its IUPAC name is 4-methyl-2-[3-(oxan-4-yl)-1,2,4-oxadiazol-5-yl]aniline.

Molecular Properties

Compound Name4-methyl-2-[3-(oxan-4-yl)-1,2,4-oxadiazol-5-yl]aniline
PubChem CID65329788
Molecular FormulaC14H17N3O2
Molecular Weight259.31 g/mol
Exact Mass259.13
IUPAC Name4-methyl-2-[3-(oxan-4-yl)-1,2,4-oxadiazol-5-yl]aniline
SMILESCc1ccc(N)c(-c2nc(C3CCOCC3)no2)c1
InChIInChI=1S/C14H17N3O2/c1-9-2-3-12(15)11(8-9)14-16-13(17-19-14)10-4-6-18-7-5-10/h2-3,8,10H,4-7,15H2,1H3
InChIKeyHSNZGRYGZGMGOB-UHFFFAOYSA-N
XLogP2.52
TPSA74.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-(3-cyclooctyl-1,2,4-oxadiazol-5-yl)-4-methylaniline
CID 80609645
4,5-difluoro-2-[3-(oxan-4-yl)-1,2,4-oxadiazol-5-yl]aniline
CID 65329043
4-methyl-2-[3-[(3S)-oxolan-3-yl]-1,2,4-oxadiazol-5-yl]phenol
CID 136678833
2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-4-methoxyaniline
CID 113305047
5-ethyl-3-[3-(oxan-4-yl)-1,2,4-oxadiazol-5-yl]thiophen-2-amine
CID 65329640
2-[3-(4,4-dimethylcyclohexyl)-1,2,4-oxadiazol-5-yl]-4-iodoaniline
CID 65391547
N,3-dimethyl-4-[3-(oxan-4-yl)-1,2,4-oxadiazol-5-yl]aniline
CID 146567941
2-[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-4-methylaniline
CID 103344533
4-methoxy-2-[3-(oxan-3-yl)-1,2,4-oxadiazol-5-yl]aniline
CID 115411862
5-(5-methyl-1-benzofuran-2-yl)-3-(oxolan-3-yl)-1,2,4-oxadiazole
CID 72914270
4,5-dimethyl-3-[3-(oxan-4-yl)-1,2,4-oxadiazol-5-yl]thiophen-2-amine
CID 65329462
3-(oxolan-3-yl)-5-(2,4,5-trimethylphenyl)-1,2,4-oxadiazole
CID 72939607

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[3-(oxan-4-yl)-1,2,4-oxadiazol-5-yl]aniline?
The IUPAC name of 4-methyl-2-[3-(oxan-4-yl)-1,2,4-oxadiazol-5-yl]aniline (CID 65329788) is 4-methyl-2-[3-(oxan-4-yl)-1,2,4-oxadiazol-5-yl]aniline.
What is the SMILES notation for 4-methyl-2-[3-(oxan-4-yl)-1,2,4-oxadiazol-5-yl]aniline?
The canonical SMILES for 4-methyl-2-[3-(oxan-4-yl)-1,2,4-oxadiazol-5-yl]aniline is Cc1ccc(N)c(-c2nc(C3CCOCC3)no2)c1.
What is the InChIKey of 4-methyl-2-[3-(oxan-4-yl)-1,2,4-oxadiazol-5-yl]aniline?
The InChIKey is HSNZGRYGZGMGOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2/c1-9-2-3-12(15)11(8-9)14-16-13(17-19-14)10-4-6-18-7-5-10/h2-3,8,10H,4-7,15H2,1H3.
What are the key properties of 4-methyl-2-[3-(oxan-4-yl)-1,2,4-oxadiazol-5-yl]aniline?
4-methyl-2-[3-(oxan-4-yl)-1,2,4-oxadiazol-5-yl]aniline has a molecular weight of 259.31 g/mol, XLogP of 2.52, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[3-(oxan-4-yl)-1,2,4-oxadiazol-5-yl]aniline is sourced from PubChem (CID 65329788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).