4-[2-[3-(2-methyloxan-2-yl)-1,2,4-oxadiazol-5-yl]ethyl]aniline

C16H21N3O2 — CID 115340405

IUPAC4-[2-[3-(2-methyloxan-2-yl)-1,2,4-oxadiazol-5-yl]ethyl]aniline
SMILESCC1(c2noc(CCc3ccc(N)cc3)n2)CCCCO1
InChIInChI=1S/C16H21N3O2/c1-16(10-2-3-11-20-16)15-18-14(21-19-15)9-6-12-4-7-13(17)8-5-12/h4-5,7-8H,2-3,6,9-11,17H2,1H3
InChIKeyWLCRRARJJSQEBF-UHFFFAOYSA-N
MW287.36 g/mol
LogP2.85
Rot. Bonds4

About 4-[2-[3-(2-methyloxan-2-yl)-1,2,4-oxadiazol-5-yl]ethyl]aniline

4-[2-[3-(2-methyloxan-2-yl)-1,2,4-oxadiazol-5-yl]ethyl]aniline (PubChem CID 115340405) has the molecular formula C16H21N3O2 and a molecular weight of 287.36 g/mol. Its IUPAC name is 4-[2-[3-(2-methyloxan-2-yl)-1,2,4-oxadiazol-5-yl]ethyl]aniline.

Molecular Properties

Compound Name4-[2-[3-(2-methyloxan-2-yl)-1,2,4-oxadiazol-5-yl]ethyl]aniline
PubChem CID115340405
Molecular FormulaC16H21N3O2
Molecular Weight287.36 g/mol
Exact Mass287.16
IUPAC Name4-[2-[3-(2-methyloxan-2-yl)-1,2,4-oxadiazol-5-yl]ethyl]aniline
SMILESCC1(c2noc(CCc3ccc(N)cc3)n2)CCCCO1
InChIInChI=1S/C16H21N3O2/c1-16(10-2-3-11-20-16)15-18-14(21-19-15)9-6-12-4-7-13(17)8-5-12/h4-5,7-8H,2-3,6,9-11,17H2,1H3
InChIKeyWLCRRARJJSQEBF-UHFFFAOYSA-N
XLogP2.85
TPSA74.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

1-[5-[2-(4-methylphenyl)ethyl]-1,2,4-oxadiazol-3-yl]cyclohexan-1-amine
CID 62504830
5-ethyl-3-(2-methyloxolan-2-yl)-1,2,4-oxadiazole
CID 131065158
1-[5-[2-(4-propan-2-ylphenyl)ethyl]-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine
CID 120855150
4-methyl-1-[3-(2-methyloxan-2-yl)-1,2,4-oxadiazol-5-yl]pentan-2-amine
CID 80681042
5-(azetidin-3-ylmethyl)-3-(2-methyloxan-2-yl)-1,2,4-oxadiazole
CID 80690666
3-methoxy-4-[3-(2-methyloxan-2-yl)-1,2,4-oxadiazol-5-yl]aniline
CID 107209258
1-[5-[2-(4-bromophenyl)ethyl]-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine;hydrochloride
CID 120857488
1-[[3-(2-methyloxan-2-yl)-1,2,4-oxadiazol-5-yl]methyl]cyclopentane-1-carboxylic acid
CID 80683706
methyl 2-[3-(2-methyloxan-2-yl)-1,2,4-oxadiazol-5-yl]acetate
CID 80690674
1,1,1-trifluoro-3-[3-(2-methyloxan-2-yl)-1,2,4-oxadiazol-5-yl]propan-2-one
CID 80681115
1-cyclopropyl-2-[3-(2-methyloxan-2-yl)-1,2,4-oxadiazol-5-yl]ethanol
CID 80681737
1-[5-[2-(4-fluorophenyl)ethyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine
CID 120859276

Frequently Asked Questions

What is the IUPAC name of 4-[2-[3-(2-methyloxan-2-yl)-1,2,4-oxadiazol-5-yl]ethyl]aniline?
The IUPAC name of 4-[2-[3-(2-methyloxan-2-yl)-1,2,4-oxadiazol-5-yl]ethyl]aniline (CID 115340405) is 4-[2-[3-(2-methyloxan-2-yl)-1,2,4-oxadiazol-5-yl]ethyl]aniline.
What is the SMILES notation for 4-[2-[3-(2-methyloxan-2-yl)-1,2,4-oxadiazol-5-yl]ethyl]aniline?
The canonical SMILES for 4-[2-[3-(2-methyloxan-2-yl)-1,2,4-oxadiazol-5-yl]ethyl]aniline is CC1(c2noc(CCc3ccc(N)cc3)n2)CCCCO1.
What is the InChIKey of 4-[2-[3-(2-methyloxan-2-yl)-1,2,4-oxadiazol-5-yl]ethyl]aniline?
The InChIKey is WLCRRARJJSQEBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2/c1-16(10-2-3-11-20-16)15-18-14(21-19-15)9-6-12-4-7-13(17)8-5-12/h4-5,7-8H,2-3,6,9-11,17H2,1H3.
What are the key properties of 4-[2-[3-(2-methyloxan-2-yl)-1,2,4-oxadiazol-5-yl]ethyl]aniline?
4-[2-[3-(2-methyloxan-2-yl)-1,2,4-oxadiazol-5-yl]ethyl]aniline has a molecular weight of 287.36 g/mol, XLogP of 2.85, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[3-(2-methyloxan-2-yl)-1,2,4-oxadiazol-5-yl]ethyl]aniline is sourced from PubChem (CID 115340405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).