3-[3-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1,2,4-oxadiazol-5-yl]aniline

C16H20N4O — CID 115997583

IUPAC3-[3-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1,2,4-oxadiazol-5-yl]aniline
SMILESCN1C2CCC1CC(c1noc(-c3cccc(N)c3)n1)C2
InChIInChI=1S/C16H20N4O/c1-20-13-5-6-14(20)9-11(8-13)15-18-16(21-19-15)10-3-2-4-12(17)7-10/h2-4,7,11,13-14H,5-6,8-9,17H2,1H3
InChIKeyKBNOHZWIKRHVLN-UHFFFAOYSA-N
MW284.36 g/mol
LogP2.66
Rot. Bonds2

About 3-[3-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1,2,4-oxadiazol-5-yl]aniline

3-[3-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1,2,4-oxadiazol-5-yl]aniline (PubChem CID 115997583) has the molecular formula C16H20N4O and a molecular weight of 284.36 g/mol. Its IUPAC name is 3-[3-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1,2,4-oxadiazol-5-yl]aniline.

Molecular Properties

Compound Name3-[3-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1,2,4-oxadiazol-5-yl]aniline
PubChem CID115997583
Molecular FormulaC16H20N4O
Molecular Weight284.36 g/mol
Exact Mass284.16
IUPAC Name3-[3-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1,2,4-oxadiazol-5-yl]aniline
SMILESCN1C2CCC1CC(c1noc(-c3cccc(N)c3)n1)C2
InChIInChI=1S/C16H20N4O/c1-20-13-5-6-14(20)9-11(8-13)15-18-16(21-19-15)10-3-2-4-12(17)7-10/h2-4,7,11,13-14H,5-6,8-9,17H2,1H3
InChIKeyKBNOHZWIKRHVLN-UHFFFAOYSA-N
XLogP2.66
TPSA68.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1,2,4-oxadiazol-5-yl]aniline?
The IUPAC name of 3-[3-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1,2,4-oxadiazol-5-yl]aniline (CID 115997583) is 3-[3-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1,2,4-oxadiazol-5-yl]aniline.
What is the SMILES notation for 3-[3-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1,2,4-oxadiazol-5-yl]aniline?
The canonical SMILES for 3-[3-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1,2,4-oxadiazol-5-yl]aniline is CN1C2CCC1CC(c1noc(-c3cccc(N)c3)n1)C2.
What is the InChIKey of 3-[3-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1,2,4-oxadiazol-5-yl]aniline?
The InChIKey is KBNOHZWIKRHVLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O/c1-20-13-5-6-14(20)9-11(8-13)15-18-16(21-19-15)10-3-2-4-12(17)7-10/h2-4,7,11,13-14H,5-6,8-9,17H2,1H3.
What are the key properties of 3-[3-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1,2,4-oxadiazol-5-yl]aniline?
3-[3-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1,2,4-oxadiazol-5-yl]aniline has a molecular weight of 284.36 g/mol, XLogP of 2.66, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1,2,4-oxadiazol-5-yl]aniline is sourced from PubChem (CID 115997583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).