2-(3-cyclooctyl-1,2,4-oxadiazol-5-yl)-4-methylaniline

C17H23N3O — CID 80609645

IUPAC2-(3-cyclooctyl-1,2,4-oxadiazol-5-yl)-4-methylaniline
SMILESCc1ccc(N)c(-c2nc(C3CCCCCCC3)no2)c1
InChIInChI=1S/C17H23N3O/c1-12-9-10-15(18)14(11-12)17-19-16(20-21-17)13-7-5-3-2-4-6-8-13/h9-11,13H,2-8,18H2,1H3
InChIKeyYSVRNXHZHGMTQO-UHFFFAOYSA-N
MW285.39 g/mol
LogP4.46
Rot. Bonds2

About 2-(3-cyclooctyl-1,2,4-oxadiazol-5-yl)-4-methylaniline

2-(3-cyclooctyl-1,2,4-oxadiazol-5-yl)-4-methylaniline (PubChem CID 80609645) has the molecular formula C17H23N3O and a molecular weight of 285.39 g/mol. Its IUPAC name is 2-(3-cyclooctyl-1,2,4-oxadiazol-5-yl)-4-methylaniline.

Molecular Properties

Compound Name2-(3-cyclooctyl-1,2,4-oxadiazol-5-yl)-4-methylaniline
PubChem CID80609645
Molecular FormulaC17H23N3O
Molecular Weight285.39 g/mol
Exact Mass285.18
IUPAC Name2-(3-cyclooctyl-1,2,4-oxadiazol-5-yl)-4-methylaniline
SMILESCc1ccc(N)c(-c2nc(C3CCCCCCC3)no2)c1
InChIInChI=1S/C17H23N3O/c1-12-9-10-15(18)14(11-12)17-19-16(20-21-17)13-7-5-3-2-4-6-8-13/h9-11,13H,2-8,18H2,1H3
InChIKeyYSVRNXHZHGMTQO-UHFFFAOYSA-N
XLogP4.46
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.39
LogP ≤ 54.46
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-(3-cyclooctyl-1,2,4-oxadiazol-5-yl)-4-methylaniline?
The IUPAC name of 2-(3-cyclooctyl-1,2,4-oxadiazol-5-yl)-4-methylaniline (CID 80609645) is 2-(3-cyclooctyl-1,2,4-oxadiazol-5-yl)-4-methylaniline.
What is the SMILES notation for 2-(3-cyclooctyl-1,2,4-oxadiazol-5-yl)-4-methylaniline?
The canonical SMILES for 2-(3-cyclooctyl-1,2,4-oxadiazol-5-yl)-4-methylaniline is Cc1ccc(N)c(-c2nc(C3CCCCCCC3)no2)c1.
What is the InChIKey of 2-(3-cyclooctyl-1,2,4-oxadiazol-5-yl)-4-methylaniline?
The InChIKey is YSVRNXHZHGMTQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O/c1-12-9-10-15(18)14(11-12)17-19-16(20-21-17)13-7-5-3-2-4-6-8-13/h9-11,13H,2-8,18H2,1H3.
What are the key properties of 2-(3-cyclooctyl-1,2,4-oxadiazol-5-yl)-4-methylaniline?
2-(3-cyclooctyl-1,2,4-oxadiazol-5-yl)-4-methylaniline has a molecular weight of 285.39 g/mol, XLogP of 4.46, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-cyclooctyl-1,2,4-oxadiazol-5-yl)-4-methylaniline is sourced from PubChem (CID 80609645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).