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

C16H21N3O — CID 62535937

IUPAC2-[[3-(4-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]methyl]aniline
SMILESCC1CCC(c2noc(Cc3ccccc3N)n2)CC1
InChIInChI=1S/C16H21N3O/c1-11-6-8-12(9-7-11)16-18-15(20-19-16)10-13-4-2-3-5-14(13)17/h2-5,11-12H,6-10,17H2,1H3
InChIKeyGZALCGQWQVDMJA-UHFFFAOYSA-N
MW271.36 g/mol
LogP3.54
Rot. Bonds3

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

2-[[3-(4-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]methyl]aniline (PubChem CID 62535937) has the molecular formula C16H21N3O and a molecular weight of 271.36 g/mol. Its IUPAC name is 2-[[3-(4-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]methyl]aniline.

Molecular Properties

Compound Name2-[[3-(4-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]methyl]aniline
PubChem CID62535937
Molecular FormulaC16H21N3O
Molecular Weight271.36 g/mol
Exact Mass271.17
IUPAC Name2-[[3-(4-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]methyl]aniline
SMILESCC1CCC(c2noc(Cc3ccccc3N)n2)CC1
InChIInChI=1S/C16H21N3O/c1-11-6-8-12(9-7-11)16-18-15(20-19-16)10-13-4-2-3-5-14(13)17/h2-5,11-12H,6-10,17H2,1H3
InChIKeyGZALCGQWQVDMJA-UHFFFAOYSA-N
XLogP3.54
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[[3-(4-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]methyl]aniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(4-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]methyl]aniline?
The IUPAC name of 2-[[3-(4-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]methyl]aniline (CID 62535937) is 2-[[3-(4-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]methyl]aniline.
What is the SMILES notation for 2-[[3-(4-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]methyl]aniline?
The canonical SMILES for 2-[[3-(4-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]methyl]aniline is CC1CCC(c2noc(Cc3ccccc3N)n2)CC1.
What is the InChIKey of 2-[[3-(4-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]methyl]aniline?
The InChIKey is GZALCGQWQVDMJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O/c1-11-6-8-12(9-7-11)16-18-15(20-19-16)10-13-4-2-3-5-14(13)17/h2-5,11-12H,6-10,17H2,1H3.
What are the key properties of 2-[[3-(4-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]methyl]aniline?
2-[[3-(4-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]methyl]aniline has a molecular weight of 271.36 g/mol, XLogP of 3.54, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(4-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]methyl]aniline is sourced from PubChem (CID 62535937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).