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

C12H17BrN2S — CID 84644643

IUPAC2-(5-bromo-3,7-dimethyl-3,4-dihydro-2H-1,4-benzothiazin-2-yl)ethanamine
SMILESCc1cc(Br)c2c(c1)SC(CCN)C(C)N2
InChIInChI=1S/C12H17BrN2S/c1-7-5-9(13)12-11(6-7)16-10(3-4-14)8(2)15-12/h5-6,8,10,15H,3-4,14H2,1-2H3
InChIKeyREACGMOREBOXPY-UHFFFAOYSA-N
MW301.25 g/mol
LogP3.38
Rot. Bonds2

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

2-(5-bromo-3,7-dimethyl-3,4-dihydro-2H-1,4-benzothiazin-2-yl)ethanamine (PubChem CID 84644643) has the molecular formula C12H17BrN2S and a molecular weight of 301.25 g/mol. Its IUPAC name is 2-(5-bromo-3,7-dimethyl-3,4-dihydro-2H-1,4-benzothiazin-2-yl)ethanamine.

Molecular Properties

Compound Name2-(5-bromo-3,7-dimethyl-3,4-dihydro-2H-1,4-benzothiazin-2-yl)ethanamine
PubChem CID84644643
Molecular FormulaC12H17BrN2S
Molecular Weight301.25 g/mol
Exact Mass300.03
IUPAC Name2-(5-bromo-3,7-dimethyl-3,4-dihydro-2H-1,4-benzothiazin-2-yl)ethanamine
SMILESCc1cc(Br)c2c(c1)SC(CCN)C(C)N2
InChIInChI=1S/C12H17BrN2S/c1-7-5-9(13)12-11(6-7)16-10(3-4-14)8(2)15-12/h5-6,8,10,15H,3-4,14H2,1-2H3
InChIKeyREACGMOREBOXPY-UHFFFAOYSA-N
XLogP3.38
TPSA38.05 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 ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-3,7-dimethyl-3,4-dihydro-2H-1,4-benzothiazin-2-yl)ethanamine?
The IUPAC name of 2-(5-bromo-3,7-dimethyl-3,4-dihydro-2H-1,4-benzothiazin-2-yl)ethanamine (CID 84644643) is 2-(5-bromo-3,7-dimethyl-3,4-dihydro-2H-1,4-benzothiazin-2-yl)ethanamine.
What is the SMILES notation for 2-(5-bromo-3,7-dimethyl-3,4-dihydro-2H-1,4-benzothiazin-2-yl)ethanamine?
The canonical SMILES for 2-(5-bromo-3,7-dimethyl-3,4-dihydro-2H-1,4-benzothiazin-2-yl)ethanamine is Cc1cc(Br)c2c(c1)SC(CCN)C(C)N2.
What is the InChIKey of 2-(5-bromo-3,7-dimethyl-3,4-dihydro-2H-1,4-benzothiazin-2-yl)ethanamine?
The InChIKey is REACGMOREBOXPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN2S/c1-7-5-9(13)12-11(6-7)16-10(3-4-14)8(2)15-12/h5-6,8,10,15H,3-4,14H2,1-2H3.
What are the key properties of 2-(5-bromo-3,7-dimethyl-3,4-dihydro-2H-1,4-benzothiazin-2-yl)ethanamine?
2-(5-bromo-3,7-dimethyl-3,4-dihydro-2H-1,4-benzothiazin-2-yl)ethanamine has a molecular weight of 301.25 g/mol, XLogP of 3.38, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-3,7-dimethyl-3,4-dihydro-2H-1,4-benzothiazin-2-yl)ethanamine is sourced from PubChem (CID 84644643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).