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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Related Compounds

3-(4-chloropiperidin-1-yl)-2,1-benzothiazole
CID 66356181
2-[4-(2,1-benzothiazol-3-yl)piperazin-1-yl]pentan-1-amine
CID 66355063
[1-(2,1-benzothiazol-3-yl)piperidin-3-yl]methanol
CID 62814996
methyl 1-(2,1-benzothiazol-3-yl)piperidine-4-carboxylate
CID 63372924
1-(2,1-benzothiazol-3-yl)-3-methylazetidin-3-amine
CID 66355340
(3aR,7aS)-2-(2,1-benzothiazol-3-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine
CID 66356150
N-[[1-(2,1-benzothiazol-3-yl)piperidin-4-yl]methyl]-2-methylpropan-2-amine
CID 66354267
2-[4-(2,1-benzothiazol-3-yl)piperazin-1-yl]pentanenitrile
CID 66356553
1-[1-(2-methoxyphenyl)pyrrolidin-3-yl]ethanamine
CID 83981947
2-[3-(1-aminoethyl)pyrrolidin-1-yl]benzonitrile
CID 103976657
1-[1-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)pyrrolidin-3-yl]ethanamine
CID 103976770
1-[1-[(2-methylquinolin-4-yl)methyl]piperidin-4-yl]ethanamine;dihydrochloride
CID 119920625

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).