2-bromo-5-(3-cycloheptyl-1,2,4-oxadiazol-5-yl)aniline

C15H18BrN3O — CID 107813765

IUPAC2-bromo-5-(3-cycloheptyl-1,2,4-oxadiazol-5-yl)aniline
SMILESNc1cc(-c2nc(C3CCCCCC3)no2)ccc1Br
InChIInChI=1S/C15H18BrN3O/c16-12-8-7-11(9-13(12)17)15-18-14(19-20-15)10-5-3-1-2-4-6-10/h7-10H,1-6,17H2
InChIKeyLAYIUOVKZPRSCK-UHFFFAOYSA-N
MW336.23 g/mol
LogP4.52
Rot. Bonds2

About 2-bromo-5-(3-cycloheptyl-1,2,4-oxadiazol-5-yl)aniline

2-bromo-5-(3-cycloheptyl-1,2,4-oxadiazol-5-yl)aniline (PubChem CID 107813765) has the molecular formula C15H18BrN3O and a molecular weight of 336.23 g/mol. Its IUPAC name is 2-bromo-5-(3-cycloheptyl-1,2,4-oxadiazol-5-yl)aniline.

Molecular Properties

Compound Name2-bromo-5-(3-cycloheptyl-1,2,4-oxadiazol-5-yl)aniline
PubChem CID107813765
Molecular FormulaC15H18BrN3O
Molecular Weight336.23 g/mol
Exact Mass335.06
IUPAC Name2-bromo-5-(3-cycloheptyl-1,2,4-oxadiazol-5-yl)aniline
SMILESNc1cc(-c2nc(C3CCCCCC3)no2)ccc1Br
InChIInChI=1S/C15H18BrN3O/c16-12-8-7-11(9-13(12)17)15-18-14(19-20-15)10-5-3-1-2-4-6-10/h7-10H,1-6,17H2
InChIKeyLAYIUOVKZPRSCK-UHFFFAOYSA-N
XLogP4.52
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.23
LogP ≤ 54.52
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

2-bromo-4-(3-cycloheptyl-1,2,4-oxadiazol-5-yl)aniline
CID 65391085
2-bromo-5-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]aniline
CID 107813760
4-bromo-3-(3-cyclobutyl-1,2,4-oxadiazol-5-yl)aniline
CID 113281173
3-cyclohexyl-5-(2,3-dihydro-1H-isoindol-5-yl)-1,2,4-oxadiazole
CID 103999480
[4-(3-cycloheptyl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]methanamine
CID 114324958
2-bromo-4-[3-(4-ethylcyclohexyl)-1,2,4-oxadiazol-5-yl]aniline
CID 65392847
2-bromo-5-[3-(1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]aniline
CID 107813781
5-[3-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1,2,4-oxadiazol-5-yl]-2-bromoaniline
CID 107813750
2,6-dichloro-4-(3-cyclopentyl-1,2,4-oxadiazol-5-yl)aniline
CID 82830646
5-[3-(azepan-1-yl)-1,2,4-oxadiazol-5-yl]-2-bromoaniline
CID 107813852
2-(3-cyclooctyl-1,2,4-oxadiazol-5-yl)-5-fluoroaniline
CID 80609851
2-(3-cyclooctyl-1,2,4-oxadiazol-5-yl)-4-methylaniline
CID 80609645

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-(3-cycloheptyl-1,2,4-oxadiazol-5-yl)aniline?
The IUPAC name of 2-bromo-5-(3-cycloheptyl-1,2,4-oxadiazol-5-yl)aniline (CID 107813765) is 2-bromo-5-(3-cycloheptyl-1,2,4-oxadiazol-5-yl)aniline.
What is the SMILES notation for 2-bromo-5-(3-cycloheptyl-1,2,4-oxadiazol-5-yl)aniline?
The canonical SMILES for 2-bromo-5-(3-cycloheptyl-1,2,4-oxadiazol-5-yl)aniline is Nc1cc(-c2nc(C3CCCCCC3)no2)ccc1Br.
What is the InChIKey of 2-bromo-5-(3-cycloheptyl-1,2,4-oxadiazol-5-yl)aniline?
The InChIKey is LAYIUOVKZPRSCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrN3O/c16-12-8-7-11(9-13(12)17)15-18-14(19-20-15)10-5-3-1-2-4-6-10/h7-10H,1-6,17H2.
What are the key properties of 2-bromo-5-(3-cycloheptyl-1,2,4-oxadiazol-5-yl)aniline?
2-bromo-5-(3-cycloheptyl-1,2,4-oxadiazol-5-yl)aniline has a molecular weight of 336.23 g/mol, XLogP of 4.52, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-(3-cycloheptyl-1,2,4-oxadiazol-5-yl)aniline is sourced from PubChem (CID 107813765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).