2-[3-[2-(6,6-dioxo-6λ6-thia-3-azabicyclo[3.1.1]heptan-3-yl)ethyl]phenyl]ethanamine

C15H22N2O2S — CID 84815368

IUPAC2-[3-[2-(6,6-dioxo-6λ6-thia-3-azabicyclo[3.1.1]heptan-3-yl)ethyl]phenyl]ethanamine
SMILESNCCc1cccc(CCN2CC3CC(C2)S3(=O)=O)c1
InChIInChI=1S/C15H22N2O2S/c16-6-4-12-2-1-3-13(8-12)5-7-17-10-14-9-15(11-17)20(14,18)19/h1-3,8,14-15H,4-7,9-11,16H2
InChIKeyKBJJBYFZKYHYEG-UHFFFAOYSA-N
MW294.42 g/mol
LogP0.60
Rot. Bonds5

About 2-[3-[2-(6,6-dioxo-6λ6-thia-3-azabicyclo[3.1.1]heptan-3-yl)ethyl]phenyl]ethanamine

2-[3-[2-(6,6-dioxo-6λ6-thia-3-azabicyclo[3.1.1]heptan-3-yl)ethyl]phenyl]ethanamine (PubChem CID 84815368) has the molecular formula C15H22N2O2S and a molecular weight of 294.42 g/mol. Its IUPAC name is 2-[3-[2-(6,6-dioxo-6λ6-thia-3-azabicyclo[3.1.1]heptan-3-yl)ethyl]phenyl]ethanamine.

Molecular Properties

Compound Name2-[3-[2-(6,6-dioxo-6λ6-thia-3-azabicyclo[3.1.1]heptan-3-yl)ethyl]phenyl]ethanamine
PubChem CID84815368
Molecular FormulaC15H22N2O2S
Molecular Weight294.42 g/mol
Exact Mass294.14
IUPAC Name2-[3-[2-(6,6-dioxo-6λ6-thia-3-azabicyclo[3.1.1]heptan-3-yl)ethyl]phenyl]ethanamine
SMILESNCCc1cccc(CCN2CC3CC(C2)S3(=O)=O)c1
InChIInChI=1S/C15H22N2O2S/c16-6-4-12-2-1-3-13(8-12)5-7-17-10-14-9-15(11-17)20(14,18)19/h1-3,8,14-15H,4-7,9-11,16H2
InChIKeyKBJJBYFZKYHYEG-UHFFFAOYSA-N
XLogP0.60
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.42
LogP ≤ 50.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-(6,6-dioxo-6λ6-thia-3-azabicyclo[3.1.1]heptan-3-yl)ethyl]phenyl]ethanamine?
The IUPAC name of 2-[3-[2-(6,6-dioxo-6λ6-thia-3-azabicyclo[3.1.1]heptan-3-yl)ethyl]phenyl]ethanamine (CID 84815368) is 2-[3-[2-(6,6-dioxo-6λ6-thia-3-azabicyclo[3.1.1]heptan-3-yl)ethyl]phenyl]ethanamine.
What is the SMILES notation for 2-[3-[2-(6,6-dioxo-6λ6-thia-3-azabicyclo[3.1.1]heptan-3-yl)ethyl]phenyl]ethanamine?
The canonical SMILES for 2-[3-[2-(6,6-dioxo-6λ6-thia-3-azabicyclo[3.1.1]heptan-3-yl)ethyl]phenyl]ethanamine is NCCc1cccc(CCN2CC3CC(C2)S3(=O)=O)c1.
What is the InChIKey of 2-[3-[2-(6,6-dioxo-6λ6-thia-3-azabicyclo[3.1.1]heptan-3-yl)ethyl]phenyl]ethanamine?
The InChIKey is KBJJBYFZKYHYEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O2S/c16-6-4-12-2-1-3-13(8-12)5-7-17-10-14-9-15(11-17)20(14,18)19/h1-3,8,14-15H,4-7,9-11,16H2.
What are the key properties of 2-[3-[2-(6,6-dioxo-6λ6-thia-3-azabicyclo[3.1.1]heptan-3-yl)ethyl]phenyl]ethanamine?
2-[3-[2-(6,6-dioxo-6λ6-thia-3-azabicyclo[3.1.1]heptan-3-yl)ethyl]phenyl]ethanamine has a molecular weight of 294.42 g/mol, XLogP of 0.60, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-(6,6-dioxo-6λ6-thia-3-azabicyclo[3.1.1]heptan-3-yl)ethyl]phenyl]ethanamine is sourced from PubChem (CID 84815368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).