[1-(1,2-benzothiazol-3-yl)pyrrolidin-3-yl]methanamine;hydrochloride

C12H16ClN3S — CID 71644812

IUPAC[1-(1,2-benzothiazol-3-yl)pyrrolidin-3-yl]methanamine;hydrochloride
SMILESCl.NCC1CCN(c2nsc3ccccc23)C1
InChIInChI=1S/C12H15N3S.ClH/c13-7-9-5-6-15(8-9)12-10-3-1-2-4-11(10)16-14-12;/h1-4,9H,5-8,13H2;1H
InChIKeyDFGSVRVQTHSTDD-UHFFFAOYSA-N
MW269.80 g/mol
LogP2.50
Rot. Bonds2

About [1-(1,2-benzothiazol-3-yl)pyrrolidin-3-yl]methanamine;hydrochloride

[1-(1,2-benzothiazol-3-yl)pyrrolidin-3-yl]methanamine;hydrochloride (PubChem CID 71644812) has the molecular formula C12H16ClN3S and a molecular weight of 269.80 g/mol. Its IUPAC name is [1-(1,2-benzothiazol-3-yl)pyrrolidin-3-yl]methanamine;hydrochloride.

Molecular Properties

Compound Name[1-(1,2-benzothiazol-3-yl)pyrrolidin-3-yl]methanamine;hydrochloride
PubChem CID71644812
Molecular FormulaC12H16ClN3S
Molecular Weight269.80 g/mol
Exact Mass269.08
IUPAC Name[1-(1,2-benzothiazol-3-yl)pyrrolidin-3-yl]methanamine;hydrochloride
SMILESCl.NCC1CCN(c2nsc3ccccc23)C1
InChIInChI=1S/C12H15N3S.ClH/c13-7-9-5-6-15(8-9)12-10-3-1-2-4-11(10)16-14-12;/h1-4,9H,5-8,13H2;1H
InChIKeyDFGSVRVQTHSTDD-UHFFFAOYSA-N
XLogP2.50
TPSA42.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.80
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(3S)-1-(1,2-benzothiazol-3-yl)pyrrolidin-3-yl]methanamine
CID 97165642
[1-(1,2-benzothiazol-3-yl)piperidin-4-yl]methanamine
CID 71644884
[(3R)-1-(1,2-benzothiazol-3-yl)pyrrolidin-3-yl]methanol
CID 97169710
(3R)-1-(1,2-benzothiazol-3-yl)pyrrolidin-3-amine;hydrochloride
CID 71643811
[1-(1,2-benzothiazol-3-yl)azetidin-3-yl]methanol
CID 71650110
[1-(1H-indazol-3-yl)pyrrolidin-3-yl]methanamine
CID 83821652
1-(1,2-benzothiazol-3-yl)piperidin-4-ol
CID 66570294
(1-isoquinolin-1-ylpyrrolidin-3-yl)methanamine
CID 115492061
3-pyrrolidin-1-yl-1,2-benzothiazole
CID 11074496
2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethanamine
CID 66801585
[1-(1,2-benzothiazol-3-yl)piperidin-2-yl]methanamine;hydrochloride
CID 71644476
3-piperazin-4-ium-1-yl-1,2-benzothiazole
CID 7020932

Frequently Asked Questions

What is the IUPAC name of [1-(1,2-benzothiazol-3-yl)pyrrolidin-3-yl]methanamine;hydrochloride?
The IUPAC name of [1-(1,2-benzothiazol-3-yl)pyrrolidin-3-yl]methanamine;hydrochloride (CID 71644812) is [1-(1,2-benzothiazol-3-yl)pyrrolidin-3-yl]methanamine;hydrochloride.
What is the SMILES notation for [1-(1,2-benzothiazol-3-yl)pyrrolidin-3-yl]methanamine;hydrochloride?
The canonical SMILES for [1-(1,2-benzothiazol-3-yl)pyrrolidin-3-yl]methanamine;hydrochloride is Cl.NCC1CCN(c2nsc3ccccc23)C1.
What is the InChIKey of [1-(1,2-benzothiazol-3-yl)pyrrolidin-3-yl]methanamine;hydrochloride?
The InChIKey is DFGSVRVQTHSTDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3S.ClH/c13-7-9-5-6-15(8-9)12-10-3-1-2-4-11(10)16-14-12;/h1-4,9H,5-8,13H2;1H.
What are the key properties of [1-(1,2-benzothiazol-3-yl)pyrrolidin-3-yl]methanamine;hydrochloride?
[1-(1,2-benzothiazol-3-yl)pyrrolidin-3-yl]methanamine;hydrochloride has a molecular weight of 269.80 g/mol, XLogP of 2.50, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(1,2-benzothiazol-3-yl)pyrrolidin-3-yl]methanamine;hydrochloride is sourced from PubChem (CID 71644812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).