2-(6-bromo-2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl)-N-methylethanamine

C12H17BrN2S — CID 84644650

IUPAC2-(6-bromo-2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl)-N-methylethanamine
SMILESCNCCN1CC(C)Sc2ccc(Br)cc21
InChIInChI=1S/C12H17BrN2S/c1-9-8-15(6-5-14-2)11-7-10(13)3-4-12(11)16-9/h3-4,7,9,14H,5-6,8H2,1-2H3
InChIKeyURRXLVOVJUOVSD-UHFFFAOYSA-N
MW301.25 g/mol
LogP2.97
Rot. Bonds3

About 2-(6-bromo-2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl)-N-methylethanamine

2-(6-bromo-2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl)-N-methylethanamine (PubChem CID 84644650) has the molecular formula C12H17BrN2S and a molecular weight of 301.25 g/mol. Its IUPAC name is 2-(6-bromo-2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl)-N-methylethanamine.

Molecular Properties

Compound Name2-(6-bromo-2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl)-N-methylethanamine
PubChem CID84644650
Molecular FormulaC12H17BrN2S
Molecular Weight301.25 g/mol
Exact Mass300.03
IUPAC Name2-(6-bromo-2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl)-N-methylethanamine
SMILESCNCCN1CC(C)Sc2ccc(Br)cc21
InChIInChI=1S/C12H17BrN2S/c1-9-8-15(6-5-14-2)11-7-10(13)3-4-12(11)16-9/h3-4,7,9,14H,5-6,8H2,1-2H3
InChIKeyURRXLVOVJUOVSD-UHFFFAOYSA-N
XLogP2.97
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.25
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(6-bromo-2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl)-N-methylethanamine?
The IUPAC name of 2-(6-bromo-2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl)-N-methylethanamine (CID 84644650) is 2-(6-bromo-2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl)-N-methylethanamine.
What is the SMILES notation for 2-(6-bromo-2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl)-N-methylethanamine?
The canonical SMILES for 2-(6-bromo-2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl)-N-methylethanamine is CNCCN1CC(C)Sc2ccc(Br)cc21.
What is the InChIKey of 2-(6-bromo-2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl)-N-methylethanamine?
The InChIKey is URRXLVOVJUOVSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN2S/c1-9-8-15(6-5-14-2)11-7-10(13)3-4-12(11)16-9/h3-4,7,9,14H,5-6,8H2,1-2H3.
What are the key properties of 2-(6-bromo-2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl)-N-methylethanamine?
2-(6-bromo-2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl)-N-methylethanamine has a molecular weight of 301.25 g/mol, XLogP of 2.97, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-bromo-2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl)-N-methylethanamine is sourced from PubChem (CID 84644650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).