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

C16H15N3O — CID 752359

IUPACN-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]aniline
SMILESCc1ccc(-c2noc(CNc3ccccc3)n2)cc1
InChIInChI=1S/C16H15N3O/c1-12-7-9-13(10-8-12)16-18-15(20-19-16)11-17-14-5-3-2-4-6-14/h2-10,17H,11H2,1H3
InChIKeyQOWUYWTUAFEZNP-UHFFFAOYSA-N
MW265.32 g/mol
LogP3.66
Rot. Bonds4

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

N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]aniline (PubChem CID 752359) has the molecular formula C16H15N3O and a molecular weight of 265.32 g/mol. Its IUPAC name is N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]aniline.

Molecular Properties

Compound NameN-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]aniline
PubChem CID752359
Molecular FormulaC16H15N3O
Molecular Weight265.32 g/mol
Exact Mass265.12
IUPAC NameN-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]aniline
SMILESCc1ccc(-c2noc(CNc3ccccc3)n2)cc1
InChIInChI=1S/C16H15N3O/c1-12-7-9-13(10-8-12)16-18-15(20-19-16)11-17-14-5-3-2-4-6-14/h2-10,17H,11H2,1H3
InChIKeyQOWUYWTUAFEZNP-UHFFFAOYSA-N
XLogP3.66
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.32
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]aniline?
The IUPAC name of N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]aniline (CID 752359) is N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]aniline.
What is the SMILES notation for N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]aniline?
The canonical SMILES for N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]aniline is Cc1ccc(-c2noc(CNc3ccccc3)n2)cc1.
What is the InChIKey of N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]aniline?
The InChIKey is QOWUYWTUAFEZNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O/c1-12-7-9-13(10-8-12)16-18-15(20-19-16)11-17-14-5-3-2-4-6-14/h2-10,17H,11H2,1H3.
What are the key properties of N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]aniline?
N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]aniline has a molecular weight of 265.32 g/mol, XLogP of 3.66, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]aniline is sourced from PubChem (CID 752359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).