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

C16H17N3O2 — CID 104788807

IUPAC4-[1-[3-(2-methylfuran-3-yl)-1,2,4-oxadiazol-5-yl]propan-2-yl]aniline
SMILESCc1occc1-c1noc(CC(C)c2ccc(N)cc2)n1
InChIInChI=1S/C16H17N3O2/c1-10(12-3-5-13(17)6-4-12)9-15-18-16(19-21-15)14-7-8-20-11(14)2/h3-8,10H,9,17H2,1-2H3
InChIKeyMEGVLEGUVBBRNM-UHFFFAOYSA-N
MW283.33 g/mol
LogP3.57
Rot. Bonds4

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

4-[1-[3-(2-methylfuran-3-yl)-1,2,4-oxadiazol-5-yl]propan-2-yl]aniline (PubChem CID 104788807) has the molecular formula C16H17N3O2 and a molecular weight of 283.33 g/mol. Its IUPAC name is 4-[1-[3-(2-methylfuran-3-yl)-1,2,4-oxadiazol-5-yl]propan-2-yl]aniline.

Molecular Properties

Compound Name4-[1-[3-(2-methylfuran-3-yl)-1,2,4-oxadiazol-5-yl]propan-2-yl]aniline
PubChem CID104788807
Molecular FormulaC16H17N3O2
Molecular Weight283.33 g/mol
Exact Mass283.13
IUPAC Name4-[1-[3-(2-methylfuran-3-yl)-1,2,4-oxadiazol-5-yl]propan-2-yl]aniline
SMILESCc1occc1-c1noc(CC(C)c2ccc(N)cc2)n1
InChIInChI=1S/C16H17N3O2/c1-10(12-3-5-13(17)6-4-12)9-15-18-16(19-21-15)14-7-8-20-11(14)2/h3-8,10H,9,17H2,1-2H3
InChIKeyMEGVLEGUVBBRNM-UHFFFAOYSA-N
XLogP3.57
TPSA78.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 53.57
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

5-(chloromethyl)-3-(2-methylfuran-3-yl)-1,2,4-oxadiazole
CID 104788713
3-methyl-1-[3-(2-methylfuran-3-yl)-1,2,4-oxadiazol-5-yl]butan-2-one
CID 104790942
N-[[3-(2-methylfuran-3-yl)-1,2,4-oxadiazol-5-yl]methyl]propan-2-amine
CID 104788961
4-[1-(3-pyrazin-2-yl-1,2,4-oxadiazol-5-yl)propan-2-yl]aniline
CID 104503160
4-[1-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]propan-2-yl]aniline
CID 104503164
4-[1-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]propan-2-yl]aniline
CID 104503214
N-ethyl-1-[3-(2-methylfuran-3-yl)-1,2,4-oxadiazol-5-yl]pentan-2-amine
CID 104790991
1-[3-(2-methylfuran-3-yl)-1,2,4-oxadiazol-5-yl]ethanamine
CID 104788812
N-methyl-2-[3-(2-methylfuran-3-yl)-1,2,4-oxadiazol-5-yl]ethanamine
CID 104788968
4-[1-[3-(ethylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]propan-2-yl]aniline
CID 104503178
N-ethyl-2-[3-(2-methylfuran-3-yl)-1,2,4-oxadiazol-5-yl]ethanamine
CID 104788840
3,3-dimethyl-1-[3-(2-methylfuran-3-yl)-1,2,4-oxadiazol-5-yl]butan-2-one
CID 113453470

Frequently Asked Questions

What is the IUPAC name of 4-[1-[3-(2-methylfuran-3-yl)-1,2,4-oxadiazol-5-yl]propan-2-yl]aniline?
The IUPAC name of 4-[1-[3-(2-methylfuran-3-yl)-1,2,4-oxadiazol-5-yl]propan-2-yl]aniline (CID 104788807) is 4-[1-[3-(2-methylfuran-3-yl)-1,2,4-oxadiazol-5-yl]propan-2-yl]aniline.
What is the SMILES notation for 4-[1-[3-(2-methylfuran-3-yl)-1,2,4-oxadiazol-5-yl]propan-2-yl]aniline?
The canonical SMILES for 4-[1-[3-(2-methylfuran-3-yl)-1,2,4-oxadiazol-5-yl]propan-2-yl]aniline is Cc1occc1-c1noc(CC(C)c2ccc(N)cc2)n1.
What is the InChIKey of 4-[1-[3-(2-methylfuran-3-yl)-1,2,4-oxadiazol-5-yl]propan-2-yl]aniline?
The InChIKey is MEGVLEGUVBBRNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O2/c1-10(12-3-5-13(17)6-4-12)9-15-18-16(19-21-15)14-7-8-20-11(14)2/h3-8,10H,9,17H2,1-2H3.
What are the key properties of 4-[1-[3-(2-methylfuran-3-yl)-1,2,4-oxadiazol-5-yl]propan-2-yl]aniline?
4-[1-[3-(2-methylfuran-3-yl)-1,2,4-oxadiazol-5-yl]propan-2-yl]aniline has a molecular weight of 283.33 g/mol, XLogP of 3.57, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[3-(2-methylfuran-3-yl)-1,2,4-oxadiazol-5-yl]propan-2-yl]aniline is sourced from PubChem (CID 104788807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).