2-[3-[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]phenyl]ethanamine

C15H21N3OS — CID 65136833

IUPAC2-[3-[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]phenyl]ethanamine
SMILESCCC(C)SCc1noc(-c2cccc(CCN)c2)n1
InChIInChI=1S/C15H21N3OS/c1-3-11(2)20-10-14-17-15(19-18-14)13-6-4-5-12(9-13)7-8-16/h4-6,9,11H,3,7-8,10,16H2,1-2H3
InChIKeyPGOABPFHEZOBJM-UHFFFAOYSA-N
MW291.42 g/mol
LogP3.27
Rot. Bonds7

About 2-[3-[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]phenyl]ethanamine

2-[3-[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]phenyl]ethanamine (PubChem CID 65136833) has the molecular formula C15H21N3OS and a molecular weight of 291.42 g/mol. Its IUPAC name is 2-[3-[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]phenyl]ethanamine.

Molecular Properties

Compound Name2-[3-[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]phenyl]ethanamine
PubChem CID65136833
Molecular FormulaC15H21N3OS
Molecular Weight291.42 g/mol
Exact Mass291.14
IUPAC Name2-[3-[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]phenyl]ethanamine
SMILESCCC(C)SCc1noc(-c2cccc(CCN)c2)n1
InChIInChI=1S/C15H21N3OS/c1-3-11(2)20-10-14-17-15(19-18-14)13-6-4-5-12(9-13)7-8-16/h4-6,9,11H,3,7-8,10,16H2,1-2H3
InChIKeyPGOABPFHEZOBJM-UHFFFAOYSA-N
XLogP3.27
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.42
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]aniline
CID 65137222
[4-[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]phenyl]methanamine
CID 65137321
3-[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]benzoic acid
CID 65137061
2-[[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]propan-1-amine
CID 66219600
2-[3-[3-(2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]phenyl]ethanamine
CID 63892975
4-[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]pyridin-2-amine
CID 65136886
2-[3-[3-[2-(2-methoxyethoxy)ethyl]-1,2,4-oxadiazol-5-yl]phenyl]ethanamine
CID 102926840
5-bromo-2-[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]aniline
CID 65137160
2-[3-[3-(pyridin-2-ylmethyl)-1,2,4-oxadiazol-5-yl]phenyl]ethanamine
CID 63793713
4-[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-3-methoxyaniline
CID 107209228
2-[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)phenyl]ethanamine
CID 55237242
2-[3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)phenyl]ethanamine
CID 63793365

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]phenyl]ethanamine?
The IUPAC name of 2-[3-[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]phenyl]ethanamine (CID 65136833) is 2-[3-[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]phenyl]ethanamine.
What is the SMILES notation for 2-[3-[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]phenyl]ethanamine?
The canonical SMILES for 2-[3-[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]phenyl]ethanamine is CCC(C)SCc1noc(-c2cccc(CCN)c2)n1.
What is the InChIKey of 2-[3-[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]phenyl]ethanamine?
The InChIKey is PGOABPFHEZOBJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3OS/c1-3-11(2)20-10-14-17-15(19-18-14)13-6-4-5-12(9-13)7-8-16/h4-6,9,11H,3,7-8,10,16H2,1-2H3.
What are the key properties of 2-[3-[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]phenyl]ethanamine?
2-[3-[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]phenyl]ethanamine has a molecular weight of 291.42 g/mol, XLogP of 3.27, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]phenyl]ethanamine is sourced from PubChem (CID 65136833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).