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

C16H15N3O — CID 62387381

IUPAC3-[5-[(3-methylphenyl)methyl]-1,2,4-oxadiazol-3-yl]aniline
SMILESCc1cccc(Cc2nc(-c3cccc(N)c3)no2)c1
InChIInChI=1S/C16H15N3O/c1-11-4-2-5-12(8-11)9-15-18-16(19-20-15)13-6-3-7-14(17)10-13/h2-8,10H,9,17H2,1H3
InChIKeyYNPNQOJHVVJBQV-UHFFFAOYSA-N
MW265.32 g/mol
LogP3.22
Rot. Bonds3

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

3-[5-[(3-methylphenyl)methyl]-1,2,4-oxadiazol-3-yl]aniline (PubChem CID 62387381) has the molecular formula C16H15N3O and a molecular weight of 265.32 g/mol. Its IUPAC name is 3-[5-[(3-methylphenyl)methyl]-1,2,4-oxadiazol-3-yl]aniline.

Molecular Properties

Compound Name3-[5-[(3-methylphenyl)methyl]-1,2,4-oxadiazol-3-yl]aniline
PubChem CID62387381
Molecular FormulaC16H15N3O
Molecular Weight265.32 g/mol
Exact Mass265.12
IUPAC Name3-[5-[(3-methylphenyl)methyl]-1,2,4-oxadiazol-3-yl]aniline
SMILESCc1cccc(Cc2nc(-c3cccc(N)c3)no2)c1
InChIInChI=1S/C16H15N3O/c1-11-4-2-5-12(8-11)9-15-18-16(19-20-15)13-6-3-7-14(17)10-13/h2-8,10H,9,17H2,1H3
InChIKeyYNPNQOJHVVJBQV-UHFFFAOYSA-N
XLogP3.22
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.32
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-(5-benzyl-1,2,4-oxadiazol-3-yl)aniline
CID 43525256
3-[5-[(3-methoxyphenyl)methyl]-1,2,4-oxadiazol-3-yl]aniline
CID 43525273
3-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]aniline
CID 65345469
5-[(3,5-dimethylphenyl)methylsulfonylmethyl]-3-(3-methylphenyl)-1,2,4-oxadiazole
CID 60531583
N-methyl-1-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]propan-2-amine
CID 63347445
3-[3-(3-aminophenyl)-1,2,4-oxadiazol-5-yl]propan-1-ol
CID 79201009
3-(3-methylphenyl)-1,2,4-oxadiazol-5-amine
CID 62471073
3-[5-[(3-methylphenyl)methyl]-1,2,4-oxadiazol-3-yl]pentan-3-amine
CID 55067619
3-(3-methylphenyl)-5-[(2-methylpropan-2-yl)oxymethyl]-1,2,4-oxadiazole
CID 123909858
5-benzyl-3-phenyl-1,2,4-oxadiazole
CID 752274
1-[5-[(3-methylphenyl)methyl]-1,2,4-oxadiazol-3-yl]ethanone
CID 115078790
3-[5-(4-ethylphenyl)-1,2,4-oxadiazol-3-yl]aniline
CID 43525251

Frequently Asked Questions

What is the IUPAC name of 3-[5-[(3-methylphenyl)methyl]-1,2,4-oxadiazol-3-yl]aniline?
The IUPAC name of 3-[5-[(3-methylphenyl)methyl]-1,2,4-oxadiazol-3-yl]aniline (CID 62387381) is 3-[5-[(3-methylphenyl)methyl]-1,2,4-oxadiazol-3-yl]aniline.
What is the SMILES notation for 3-[5-[(3-methylphenyl)methyl]-1,2,4-oxadiazol-3-yl]aniline?
The canonical SMILES for 3-[5-[(3-methylphenyl)methyl]-1,2,4-oxadiazol-3-yl]aniline is Cc1cccc(Cc2nc(-c3cccc(N)c3)no2)c1.
What is the InChIKey of 3-[5-[(3-methylphenyl)methyl]-1,2,4-oxadiazol-3-yl]aniline?
The InChIKey is YNPNQOJHVVJBQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O/c1-11-4-2-5-12(8-11)9-15-18-16(19-20-15)13-6-3-7-14(17)10-13/h2-8,10H,9,17H2,1H3.
What are the key properties of 3-[5-[(3-methylphenyl)methyl]-1,2,4-oxadiazol-3-yl]aniline?
3-[5-[(3-methylphenyl)methyl]-1,2,4-oxadiazol-3-yl]aniline has a molecular weight of 265.32 g/mol, XLogP of 3.22, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(3-methylphenyl)methyl]-1,2,4-oxadiazol-3-yl]aniline is sourced from PubChem (CID 62387381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).