4-[1-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]propan-2-yl]aniline

C13H17N3O2 — CID 104503164

IUPAC4-[1-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]propan-2-yl]aniline
SMILESCOCc1noc(CC(C)c2ccc(N)cc2)n1
InChIInChI=1S/C13H17N3O2/c1-9(10-3-5-11(14)6-4-10)7-13-15-12(8-17-2)16-18-13/h3-6,9H,7-8,14H2,1-2H3
InChIKeyLTLLAXPIJPFLNF-UHFFFAOYSA-N
MW247.30 g/mol
LogP2.14
Rot. Bonds5

About 4-[1-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]propan-2-yl]aniline

4-[1-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]propan-2-yl]aniline (PubChem CID 104503164) has the molecular formula C13H17N3O2 and a molecular weight of 247.30 g/mol. Its IUPAC name is 4-[1-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]propan-2-yl]aniline.

Molecular Properties

Compound Name4-[1-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]propan-2-yl]aniline
PubChem CID104503164
Molecular FormulaC13H17N3O2
Molecular Weight247.30 g/mol
Exact Mass247.13
IUPAC Name4-[1-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]propan-2-yl]aniline
SMILESCOCc1noc(CC(C)c2ccc(N)cc2)n1
InChIInChI=1S/C13H17N3O2/c1-9(10-3-5-11(14)6-4-10)7-13-15-12(8-17-2)16-18-13/h3-6,9H,7-8,14H2,1-2H3
InChIKeyLTLLAXPIJPFLNF-UHFFFAOYSA-N
XLogP2.14
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 ≤ 52.14
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

4-[1-[3-(ethylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]propan-2-yl]aniline
CID 104503178
1-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]-3-methylbutan-2-ol
CID 63349559
4-[1-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]propan-2-yl]aniline
CID 104503214
4-[1-[3-(2-methylfuran-3-yl)-1,2,4-oxadiazol-5-yl]propan-2-yl]aniline
CID 104788807
4-[1-[3-(2-ethoxypropan-2-yl)-1,2,4-oxadiazol-5-yl]propan-2-yl]aniline
CID 116704439
2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]-1-phenylethanol
CID 55202211
1-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]-N,3-dimethylbutan-2-amine
CID 63350605
4-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]aniline
CID 43299191
4-[1-(3-pyrazin-2-yl-1,2,4-oxadiazol-5-yl)propan-2-yl]aniline
CID 104503160
3-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]-1-phenylpropan-1-amine
CID 54978293
N-methyl-1-[5-[2-[4-(trifluoromethyl)phenyl]propyl]-1,2,4-oxadiazol-3-yl]propan-2-amine;hydrochloride
CID 120869383
1-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]-N-propylbutan-2-amine
CID 63350604

Frequently Asked Questions

What is the IUPAC name of 4-[1-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]propan-2-yl]aniline?
The IUPAC name of 4-[1-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]propan-2-yl]aniline (CID 104503164) is 4-[1-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]propan-2-yl]aniline.
What is the SMILES notation for 4-[1-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]propan-2-yl]aniline?
The canonical SMILES for 4-[1-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]propan-2-yl]aniline is COCc1noc(CC(C)c2ccc(N)cc2)n1.
What is the InChIKey of 4-[1-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]propan-2-yl]aniline?
The InChIKey is LTLLAXPIJPFLNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2/c1-9(10-3-5-11(14)6-4-10)7-13-15-12(8-17-2)16-18-13/h3-6,9H,7-8,14H2,1-2H3.
What are the key properties of 4-[1-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]propan-2-yl]aniline?
4-[1-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]propan-2-yl]aniline has a molecular weight of 247.30 g/mol, XLogP of 2.14, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]propan-2-yl]aniline is sourced from PubChem (CID 104503164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).