1-(5-bromo-3,7-dimethyl-3,4-dihydro-2H-1,4-benzothiazin-2-yl)-N-methylmethanamine

C12H17BrN2S — CID 84644644

IUPAC1-(5-bromo-3,7-dimethyl-3,4-dihydro-2H-1,4-benzothiazin-2-yl)-N-methylmethanamine
SMILESCNCC1Sc2cc(C)cc(Br)c2NC1C
InChIInChI=1S/C12H17BrN2S/c1-7-4-9(13)12-10(5-7)16-11(6-14-3)8(2)15-12/h4-5,8,11,14-15H,6H2,1-3H3
InChIKeyPSDFEPXMGVAALW-UHFFFAOYSA-N
MW301.25 g/mol
LogP3.25
Rot. Bonds2

About 1-(5-bromo-3,7-dimethyl-3,4-dihydro-2H-1,4-benzothiazin-2-yl)-N-methylmethanamine

1-(5-bromo-3,7-dimethyl-3,4-dihydro-2H-1,4-benzothiazin-2-yl)-N-methylmethanamine (PubChem CID 84644644) has the molecular formula C12H17BrN2S and a molecular weight of 301.25 g/mol. Its IUPAC name is 1-(5-bromo-3,7-dimethyl-3,4-dihydro-2H-1,4-benzothiazin-2-yl)-N-methylmethanamine.

Molecular Properties

Compound Name1-(5-bromo-3,7-dimethyl-3,4-dihydro-2H-1,4-benzothiazin-2-yl)-N-methylmethanamine
PubChem CID84644644
Molecular FormulaC12H17BrN2S
Molecular Weight301.25 g/mol
Exact Mass300.03
IUPAC Name1-(5-bromo-3,7-dimethyl-3,4-dihydro-2H-1,4-benzothiazin-2-yl)-N-methylmethanamine
SMILESCNCC1Sc2cc(C)cc(Br)c2NC1C
InChIInChI=1S/C12H17BrN2S/c1-7-4-9(13)12-10(5-7)16-11(6-14-3)8(2)15-12/h4-5,8,11,14-15H,6H2,1-3H3
InChIKeyPSDFEPXMGVAALW-UHFFFAOYSA-N
XLogP3.25
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.25
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-3,7-dimethyl-3,4-dihydro-2H-1,4-benzothiazin-2-yl)-N-methylmethanamine?
The IUPAC name of 1-(5-bromo-3,7-dimethyl-3,4-dihydro-2H-1,4-benzothiazin-2-yl)-N-methylmethanamine (CID 84644644) is 1-(5-bromo-3,7-dimethyl-3,4-dihydro-2H-1,4-benzothiazin-2-yl)-N-methylmethanamine.
What is the SMILES notation for 1-(5-bromo-3,7-dimethyl-3,4-dihydro-2H-1,4-benzothiazin-2-yl)-N-methylmethanamine?
The canonical SMILES for 1-(5-bromo-3,7-dimethyl-3,4-dihydro-2H-1,4-benzothiazin-2-yl)-N-methylmethanamine is CNCC1Sc2cc(C)cc(Br)c2NC1C.
What is the InChIKey of 1-(5-bromo-3,7-dimethyl-3,4-dihydro-2H-1,4-benzothiazin-2-yl)-N-methylmethanamine?
The InChIKey is PSDFEPXMGVAALW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN2S/c1-7-4-9(13)12-10(5-7)16-11(6-14-3)8(2)15-12/h4-5,8,11,14-15H,6H2,1-3H3.
What are the key properties of 1-(5-bromo-3,7-dimethyl-3,4-dihydro-2H-1,4-benzothiazin-2-yl)-N-methylmethanamine?
1-(5-bromo-3,7-dimethyl-3,4-dihydro-2H-1,4-benzothiazin-2-yl)-N-methylmethanamine has a molecular weight of 301.25 g/mol, XLogP of 3.25, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-3,7-dimethyl-3,4-dihydro-2H-1,4-benzothiazin-2-yl)-N-methylmethanamine is sourced from PubChem (CID 84644644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).