2-methyl-6-[3-[(4-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]aniline

C17H17N3O — CID 62329723

IUPAC2-methyl-6-[3-[(4-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]aniline
SMILESCc1ccc(Cc2noc(-c3cccc(C)c3N)n2)cc1
InChIInChI=1S/C17H17N3O/c1-11-6-8-13(9-7-11)10-15-19-17(21-20-15)14-5-3-4-12(2)16(14)18/h3-9H,10,18H2,1-2H3
InChIKeyIOHHQUBKXCYRLF-UHFFFAOYSA-N
MW279.34 g/mol
LogP3.53
Rot. Bonds3

About 2-methyl-6-[3-[(4-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]aniline

2-methyl-6-[3-[(4-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]aniline (PubChem CID 62329723) has the molecular formula C17H17N3O and a molecular weight of 279.34 g/mol. Its IUPAC name is 2-methyl-6-[3-[(4-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]aniline.

Molecular Properties

Compound Name2-methyl-6-[3-[(4-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]aniline
PubChem CID62329723
Molecular FormulaC17H17N3O
Molecular Weight279.34 g/mol
Exact Mass279.14
IUPAC Name2-methyl-6-[3-[(4-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]aniline
SMILESCc1ccc(Cc2noc(-c3cccc(C)c3N)n2)cc1
InChIInChI=1S/C17H17N3O/c1-11-6-8-13(9-7-11)10-15-19-17(21-20-15)14-5-3-4-12(2)16(14)18/h3-9H,10,18H2,1-2H3
InChIKeyIOHHQUBKXCYRLF-UHFFFAOYSA-N
XLogP3.53
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-[3-[(4-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]aniline?
The IUPAC name of 2-methyl-6-[3-[(4-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]aniline (CID 62329723) is 2-methyl-6-[3-[(4-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]aniline.
What is the SMILES notation for 2-methyl-6-[3-[(4-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]aniline?
The canonical SMILES for 2-methyl-6-[3-[(4-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]aniline is Cc1ccc(Cc2noc(-c3cccc(C)c3N)n2)cc1.
What is the InChIKey of 2-methyl-6-[3-[(4-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]aniline?
The InChIKey is IOHHQUBKXCYRLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O/c1-11-6-8-13(9-7-11)10-15-19-17(21-20-15)14-5-3-4-12(2)16(14)18/h3-9H,10,18H2,1-2H3.
What are the key properties of 2-methyl-6-[3-[(4-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]aniline?
2-methyl-6-[3-[(4-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]aniline has a molecular weight of 279.34 g/mol, XLogP of 3.53, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-[3-[(4-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]aniline is sourced from PubChem (CID 62329723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).