1-[1-(2,1-benzothiazol-3-yl)pyrrolidin-3-yl]ethanamine

C13H17N3S — CID 113360803

IUPAC1-[1-(2,1-benzothiazol-3-yl)pyrrolidin-3-yl]ethanamine
SMILESCC(N)C1CCN(c2snc3ccccc23)C1
InChIInChI=1S/C13H17N3S/c1-9(14)10-6-7-16(8-10)13-11-4-2-3-5-12(11)15-17-13/h2-5,9-10H,6-8,14H2,1H3
InChIKeyMAYDFYQXYGJBMH-UHFFFAOYSA-N
MW247.37 g/mol
LogP2.47
Rot. Bonds2

About 1-[1-(2,1-benzothiazol-3-yl)pyrrolidin-3-yl]ethanamine

1-[1-(2,1-benzothiazol-3-yl)pyrrolidin-3-yl]ethanamine (PubChem CID 113360803) has the molecular formula C13H17N3S and a molecular weight of 247.37 g/mol. Its IUPAC name is 1-[1-(2,1-benzothiazol-3-yl)pyrrolidin-3-yl]ethanamine.

Molecular Properties

Compound Name1-[1-(2,1-benzothiazol-3-yl)pyrrolidin-3-yl]ethanamine
PubChem CID113360803
Molecular FormulaC13H17N3S
Molecular Weight247.37 g/mol
Exact Mass247.11
IUPAC Name1-[1-(2,1-benzothiazol-3-yl)pyrrolidin-3-yl]ethanamine
SMILESCC(N)C1CCN(c2snc3ccccc23)C1
InChIInChI=1S/C13H17N3S/c1-9(14)10-6-7-16(8-10)13-11-4-2-3-5-12(11)15-17-13/h2-5,9-10H,6-8,14H2,1H3
InChIKeyMAYDFYQXYGJBMH-UHFFFAOYSA-N
XLogP2.47
TPSA42.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.37
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(2,1-benzothiazol-3-yl)pyrrolidin-3-yl]ethanamine?
The IUPAC name of 1-[1-(2,1-benzothiazol-3-yl)pyrrolidin-3-yl]ethanamine (CID 113360803) is 1-[1-(2,1-benzothiazol-3-yl)pyrrolidin-3-yl]ethanamine.
What is the SMILES notation for 1-[1-(2,1-benzothiazol-3-yl)pyrrolidin-3-yl]ethanamine?
The canonical SMILES for 1-[1-(2,1-benzothiazol-3-yl)pyrrolidin-3-yl]ethanamine is CC(N)C1CCN(c2snc3ccccc23)C1.
What is the InChIKey of 1-[1-(2,1-benzothiazol-3-yl)pyrrolidin-3-yl]ethanamine?
The InChIKey is MAYDFYQXYGJBMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3S/c1-9(14)10-6-7-16(8-10)13-11-4-2-3-5-12(11)15-17-13/h2-5,9-10H,6-8,14H2,1H3.
What are the key properties of 1-[1-(2,1-benzothiazol-3-yl)pyrrolidin-3-yl]ethanamine?
1-[1-(2,1-benzothiazol-3-yl)pyrrolidin-3-yl]ethanamine has a molecular weight of 247.37 g/mol, XLogP of 2.47, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2,1-benzothiazol-3-yl)pyrrolidin-3-yl]ethanamine is sourced from PubChem (CID 113360803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).