2-(5-chloro-3,4-dihydro-2H-1,4-benzothiazin-3-yl)-N-methylethanamine

C11H15ClN2S — CID 84630665

IUPAC2-(5-chloro-3,4-dihydro-2H-1,4-benzothiazin-3-yl)-N-methylethanamine
SMILESCNCCC1CSc2cccc(Cl)c2N1
InChIInChI=1S/C11H15ClN2S/c1-13-6-5-8-7-15-10-4-2-3-9(12)11(10)14-8/h2-4,8,13-14H,5-7H2,1H3
InChIKeyVALAGKPFNNKWMC-UHFFFAOYSA-N
MW242.77 g/mol
LogP2.84
Rot. Bonds3

About 2-(5-chloro-3,4-dihydro-2H-1,4-benzothiazin-3-yl)-N-methylethanamine

2-(5-chloro-3,4-dihydro-2H-1,4-benzothiazin-3-yl)-N-methylethanamine (PubChem CID 84630665) has the molecular formula C11H15ClN2S and a molecular weight of 242.77 g/mol. Its IUPAC name is 2-(5-chloro-3,4-dihydro-2H-1,4-benzothiazin-3-yl)-N-methylethanamine.

Molecular Properties

Compound Name2-(5-chloro-3,4-dihydro-2H-1,4-benzothiazin-3-yl)-N-methylethanamine
PubChem CID84630665
Molecular FormulaC11H15ClN2S
Molecular Weight242.77 g/mol
Exact Mass242.06
IUPAC Name2-(5-chloro-3,4-dihydro-2H-1,4-benzothiazin-3-yl)-N-methylethanamine
SMILESCNCCC1CSc2cccc(Cl)c2N1
InChIInChI=1S/C11H15ClN2S/c1-13-6-5-8-7-15-10-4-2-3-9(12)11(10)14-8/h2-4,8,13-14H,5-7H2,1H3
InChIKeyVALAGKPFNNKWMC-UHFFFAOYSA-N
XLogP2.84
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.77
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-3,4-dihydro-2H-1,4-benzothiazin-3-yl)-N-methylethanamine?
The IUPAC name of 2-(5-chloro-3,4-dihydro-2H-1,4-benzothiazin-3-yl)-N-methylethanamine (CID 84630665) is 2-(5-chloro-3,4-dihydro-2H-1,4-benzothiazin-3-yl)-N-methylethanamine.
What is the SMILES notation for 2-(5-chloro-3,4-dihydro-2H-1,4-benzothiazin-3-yl)-N-methylethanamine?
The canonical SMILES for 2-(5-chloro-3,4-dihydro-2H-1,4-benzothiazin-3-yl)-N-methylethanamine is CNCCC1CSc2cccc(Cl)c2N1.
What is the InChIKey of 2-(5-chloro-3,4-dihydro-2H-1,4-benzothiazin-3-yl)-N-methylethanamine?
The InChIKey is VALAGKPFNNKWMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15ClN2S/c1-13-6-5-8-7-15-10-4-2-3-9(12)11(10)14-8/h2-4,8,13-14H,5-7H2,1H3.
What are the key properties of 2-(5-chloro-3,4-dihydro-2H-1,4-benzothiazin-3-yl)-N-methylethanamine?
2-(5-chloro-3,4-dihydro-2H-1,4-benzothiazin-3-yl)-N-methylethanamine has a molecular weight of 242.77 g/mol, XLogP of 2.84, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-3,4-dihydro-2H-1,4-benzothiazin-3-yl)-N-methylethanamine is sourced from PubChem (CID 84630665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).