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

C16H15N3O2 — CID 99988179

IUPAC4-[[5-(2-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methyl]aniline
SMILESCOc1ccccc1-c1nc(Cc2ccc(N)cc2)no1
InChIInChI=1S/C16H15N3O2/c1-20-14-5-3-2-4-13(14)16-18-15(19-21-16)10-11-6-8-12(17)9-7-11/h2-9H,10,17H2,1H3
InChIKeyZXSHOYYMBCGWSO-UHFFFAOYSA-N
MW281.32 g/mol
LogP2.92
Rot. Bonds4

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

4-[[5-(2-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methyl]aniline (PubChem CID 99988179) has the molecular formula C16H15N3O2 and a molecular weight of 281.32 g/mol. Its IUPAC name is 4-[[5-(2-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methyl]aniline.

Molecular Properties

Compound Name4-[[5-(2-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methyl]aniline
PubChem CID99988179
Molecular FormulaC16H15N3O2
Molecular Weight281.32 g/mol
Exact Mass281.12
IUPAC Name4-[[5-(2-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methyl]aniline
SMILESCOc1ccccc1-c1nc(Cc2ccc(N)cc2)no1
InChIInChI=1S/C16H15N3O2/c1-20-14-5-3-2-4-13(14)16-18-15(19-21-16)10-11-6-8-12(17)9-7-11/h2-9H,10,17H2,1H3
InChIKeyZXSHOYYMBCGWSO-UHFFFAOYSA-N
XLogP2.92
TPSA74.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.32
LogP ≤ 52.92
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

[5-(2-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methanamine
CID 16767461
4-[3-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]aniline
CID 61375130
2-[3-[(2-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]aniline
CID 61261410
2-(3-benzyl-1,2,4-oxadiazol-5-yl)-4-methoxyaniline
CID 115411738
2-[3-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]aniline
CID 43152172
5-(2-chlorophenyl)-3-[(2-methoxyphenyl)methyl]-1,2,4-oxadiazole
CID 874813
N-[[5-(2-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methyl]cyclopropanamine
CID 55065529
2-[3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-6-methylaniline
CID 43329987
2-methyl-6-[3-[(4-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]aniline
CID 62329723
2-methyl-3-[3-[(4-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]aniline
CID 62947735
4-[[5-(3-prop-2-enoxy-2-pyridinyl)-1,2,4-oxadiazol-3-yl]methyl]aniline
CID 167775311
4-[3-[(dimethylamino)methyl]-1,2,4-oxadiazol-5-yl]-3-methoxyaniline
CID 107209241

Frequently Asked Questions

What is the IUPAC name of 4-[[5-(2-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methyl]aniline?
The IUPAC name of 4-[[5-(2-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methyl]aniline (CID 99988179) is 4-[[5-(2-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methyl]aniline.
What is the SMILES notation for 4-[[5-(2-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methyl]aniline?
The canonical SMILES for 4-[[5-(2-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methyl]aniline is COc1ccccc1-c1nc(Cc2ccc(N)cc2)no1.
What is the InChIKey of 4-[[5-(2-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methyl]aniline?
The InChIKey is ZXSHOYYMBCGWSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O2/c1-20-14-5-3-2-4-13(14)16-18-15(19-21-16)10-11-6-8-12(17)9-7-11/h2-9H,10,17H2,1H3.
What are the key properties of 4-[[5-(2-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methyl]aniline?
4-[[5-(2-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methyl]aniline has a molecular weight of 281.32 g/mol, XLogP of 2.92, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(2-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methyl]aniline is sourced from PubChem (CID 99988179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).