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

C16H15N3O2 — CID 61375130

IUPAC4-[3-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]aniline
SMILESCOc1ccc(Cc2noc(-c3ccc(N)cc3)n2)cc1
InChIInChI=1S/C16H15N3O2/c1-20-14-8-2-11(3-9-14)10-15-18-16(21-19-15)12-4-6-13(17)7-5-12/h2-9H,10,17H2,1H3
InChIKeyKMVYRJCNTPDGHX-UHFFFAOYSA-N
MW281.32 g/mol
LogP2.92
Rot. Bonds4

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

4-[3-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]aniline (PubChem CID 61375130) has the molecular formula C16H15N3O2 and a molecular weight of 281.32 g/mol. Its IUPAC name is 4-[3-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]aniline.

Molecular Properties

Compound Name4-[3-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]aniline
PubChem CID61375130
Molecular FormulaC16H15N3O2
Molecular Weight281.32 g/mol
Exact Mass281.12
IUPAC Name4-[3-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]aniline
SMILESCOc1ccc(Cc2noc(-c3ccc(N)cc3)n2)cc1
InChIInChI=1S/C16H15N3O2/c1-20-14-8-2-11(3-9-14)10-15-18-16(21-19-15)12-4-6-13(17)7-5-12/h2-9H,10,17H2,1H3
InChIKeyKMVYRJCNTPDGHX-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': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-[(4-methoxyphenyl)methyl]-5-(3-methylphenyl)-1,2,4-oxadiazole
CID 4691489
4-[[5-(2-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methyl]aniline
CID 99988179
3-(bromomethyl)-5-(4-methoxyphenyl)-1,2,4-oxadiazole
CID 130536091
ethane;3-ethyl-5-(4-methoxyphenyl)-1,2,4-oxadiazole
CID 143067916
3-[(4-methoxyphenyl)methyl]-5-methyl-1,2,4-oxadiazole
CID 12762723
2-(3-benzyl-1,2,4-oxadiazol-5-yl)-4-methoxyaniline
CID 115411738
4-[3-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]-1H-pyrrole-2-carbonitrile
CID 136782440
1-[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]butan-2-amine
CID 62646611
3-benzyl-5-(4-propylphenyl)-1,2,4-oxadiazole
CID 3359504
(2S)-2-[[5-[3-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]-2-pyridinyl]amino]propan-1-ol
CID 51902892
3-[(3,5-dimethylphenoxy)methyl]-5-(4-methoxyphenyl)-1,2,4-oxadiazole
CID 78878775
2-(4-chlorophenyl)-5-[[3-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]-1,3,4-oxadiazole
CID 53153717

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]aniline?
The IUPAC name of 4-[3-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]aniline (CID 61375130) is 4-[3-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]aniline.
What is the SMILES notation for 4-[3-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]aniline?
The canonical SMILES for 4-[3-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]aniline is COc1ccc(Cc2noc(-c3ccc(N)cc3)n2)cc1.
What is the InChIKey of 4-[3-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]aniline?
The InChIKey is KMVYRJCNTPDGHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O2/c1-20-14-8-2-11(3-9-14)10-15-18-16(21-19-15)12-4-6-13(17)7-5-12/h2-9H,10,17H2,1H3.
What are the key properties of 4-[3-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]aniline?
4-[3-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]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-[3-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]aniline is sourced from PubChem (CID 61375130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).