3-[5-(3-methoxy-2-methylphenyl)-1,2,4-oxadiazol-3-yl]-2-methylaniline

C17H17N3O2 — CID 19330655

IUPAC3-[5-(3-methoxy-2-methylphenyl)-1,2,4-oxadiazol-3-yl]-2-methylaniline
SMILESCOc1cccc(-c2nc(-c3cccc(N)c3C)no2)c1C
InChIInChI=1S/C17H17N3O2/c1-10-12(6-4-8-14(10)18)16-19-17(22-20-16)13-7-5-9-15(21-3)11(13)2/h4-9H,18H2,1-3H3
InChIKeyNOLHBMIBWVBVDU-UHFFFAOYSA-N
MW295.34 g/mol
LogP3.61
Rot. Bonds3

About 3-[5-(3-methoxy-2-methylphenyl)-1,2,4-oxadiazol-3-yl]-2-methylaniline

3-[5-(3-methoxy-2-methylphenyl)-1,2,4-oxadiazol-3-yl]-2-methylaniline (PubChem CID 19330655) has the molecular formula C17H17N3O2 and a molecular weight of 295.34 g/mol. Its IUPAC name is 3-[5-(3-methoxy-2-methylphenyl)-1,2,4-oxadiazol-3-yl]-2-methylaniline.

Molecular Properties

Compound Name3-[5-(3-methoxy-2-methylphenyl)-1,2,4-oxadiazol-3-yl]-2-methylaniline
PubChem CID19330655
Molecular FormulaC17H17N3O2
Molecular Weight295.34 g/mol
Exact Mass295.13
IUPAC Name3-[5-(3-methoxy-2-methylphenyl)-1,2,4-oxadiazol-3-yl]-2-methylaniline
SMILESCOc1cccc(-c2nc(-c3cccc(N)c3C)no2)c1C
InChIInChI=1S/C17H17N3O2/c1-10-12(6-4-8-14(10)18)16-19-17(22-20-16)13-7-5-9-15(21-3)11(13)2/h4-9H,18H2,1-3H3
InChIKeyNOLHBMIBWVBVDU-UHFFFAOYSA-N
XLogP3.61
TPSA74.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 53.61
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

3-[5-(2-ethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2-methylaniline
CID 19330739
3-[3-(2,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]-2-methylaniline
CID 100558702
3-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]-2-methylaniline
CID 55151915
3-[5-(4-ethylphenyl)-1,2,4-oxadiazol-3-yl]-2-methylaniline
CID 19330658
5-(3-amino-2-methylphenyl)-1,2,4-oxadiazole-3-carboxamide
CID 102790109
3-[3-(1-methoxycyclobutyl)-1,2,4-oxadiazol-5-yl]-2-methylaniline
CID 116701543
3-(2,6-dimethoxyphenyl)-4-methyl-1,2-oxazol-5-amine
CID 43158389
[2-[3-(3-amino-2-methylphenyl)-1,2,4-oxadiazol-5-yl]phenyl]-(4-chlorophenyl)methanone
CID 19330668
3-(2-methoxyphenyl)-5-(6-methyl-2-pyridinyl)-1,2,4-oxadiazole
CID 154747111
5-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]benzene-1,3-diamine
CID 107811619
4-(3-methoxy-2-methylphenyl)-1,2-oxazol-5-amine
CID 117292477
5-(2-methoxyphenyl)-3-(3-methylphenyl)-1,2,4-oxadiazole
CID 2243275

Frequently Asked Questions

What is the IUPAC name of 3-[5-(3-methoxy-2-methylphenyl)-1,2,4-oxadiazol-3-yl]-2-methylaniline?
The IUPAC name of 3-[5-(3-methoxy-2-methylphenyl)-1,2,4-oxadiazol-3-yl]-2-methylaniline (CID 19330655) is 3-[5-(3-methoxy-2-methylphenyl)-1,2,4-oxadiazol-3-yl]-2-methylaniline.
What is the SMILES notation for 3-[5-(3-methoxy-2-methylphenyl)-1,2,4-oxadiazol-3-yl]-2-methylaniline?
The canonical SMILES for 3-[5-(3-methoxy-2-methylphenyl)-1,2,4-oxadiazol-3-yl]-2-methylaniline is COc1cccc(-c2nc(-c3cccc(N)c3C)no2)c1C.
What is the InChIKey of 3-[5-(3-methoxy-2-methylphenyl)-1,2,4-oxadiazol-3-yl]-2-methylaniline?
The InChIKey is NOLHBMIBWVBVDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O2/c1-10-12(6-4-8-14(10)18)16-19-17(22-20-16)13-7-5-9-15(21-3)11(13)2/h4-9H,18H2,1-3H3.
What are the key properties of 3-[5-(3-methoxy-2-methylphenyl)-1,2,4-oxadiazol-3-yl]-2-methylaniline?
3-[5-(3-methoxy-2-methylphenyl)-1,2,4-oxadiazol-3-yl]-2-methylaniline has a molecular weight of 295.34 g/mol, XLogP of 3.61, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(3-methoxy-2-methylphenyl)-1,2,4-oxadiazol-3-yl]-2-methylaniline is sourced from PubChem (CID 19330655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).