3-(5-bromo-4-methyl-2,3-dihydro-1,4-benzothiazin-3-yl)-N-methylpropan-1-amine

C13H19BrN2S — CID 84645581

IUPAC3-(5-bromo-4-methyl-2,3-dihydro-1,4-benzothiazin-3-yl)-N-methylpropan-1-amine
SMILESCNCCCC1CSc2cccc(Br)c2N1C
InChIInChI=1S/C13H19BrN2S/c1-15-8-4-5-10-9-17-12-7-3-6-11(14)13(12)16(10)2/h3,6-7,10,15H,4-5,8-9H2,1-2H3
InChIKeyNQTOOZPWMHAMJY-UHFFFAOYSA-N
MW315.28 g/mol
LogP3.36
Rot. Bonds4

About 3-(5-bromo-4-methyl-2,3-dihydro-1,4-benzothiazin-3-yl)-N-methylpropan-1-amine

3-(5-bromo-4-methyl-2,3-dihydro-1,4-benzothiazin-3-yl)-N-methylpropan-1-amine (PubChem CID 84645581) has the molecular formula C13H19BrN2S and a molecular weight of 315.28 g/mol. Its IUPAC name is 3-(5-bromo-4-methyl-2,3-dihydro-1,4-benzothiazin-3-yl)-N-methylpropan-1-amine.

Molecular Properties

Compound Name3-(5-bromo-4-methyl-2,3-dihydro-1,4-benzothiazin-3-yl)-N-methylpropan-1-amine
PubChem CID84645581
Molecular FormulaC13H19BrN2S
Molecular Weight315.28 g/mol
Exact Mass314.05
IUPAC Name3-(5-bromo-4-methyl-2,3-dihydro-1,4-benzothiazin-3-yl)-N-methylpropan-1-amine
SMILESCNCCCC1CSc2cccc(Br)c2N1C
InChIInChI=1S/C13H19BrN2S/c1-15-8-4-5-10-9-17-12-7-3-6-11(14)13(12)16(10)2/h3,6-7,10,15H,4-5,8-9H2,1-2H3
InChIKeyNQTOOZPWMHAMJY-UHFFFAOYSA-N
XLogP3.36
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.28
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-4-methyl-2,3-dihydro-1,4-benzothiazin-3-yl)-N-methylpropan-1-amine?
The IUPAC name of 3-(5-bromo-4-methyl-2,3-dihydro-1,4-benzothiazin-3-yl)-N-methylpropan-1-amine (CID 84645581) is 3-(5-bromo-4-methyl-2,3-dihydro-1,4-benzothiazin-3-yl)-N-methylpropan-1-amine.
What is the SMILES notation for 3-(5-bromo-4-methyl-2,3-dihydro-1,4-benzothiazin-3-yl)-N-methylpropan-1-amine?
The canonical SMILES for 3-(5-bromo-4-methyl-2,3-dihydro-1,4-benzothiazin-3-yl)-N-methylpropan-1-amine is CNCCCC1CSc2cccc(Br)c2N1C.
What is the InChIKey of 3-(5-bromo-4-methyl-2,3-dihydro-1,4-benzothiazin-3-yl)-N-methylpropan-1-amine?
The InChIKey is NQTOOZPWMHAMJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN2S/c1-15-8-4-5-10-9-17-12-7-3-6-11(14)13(12)16(10)2/h3,6-7,10,15H,4-5,8-9H2,1-2H3.
What are the key properties of 3-(5-bromo-4-methyl-2,3-dihydro-1,4-benzothiazin-3-yl)-N-methylpropan-1-amine?
3-(5-bromo-4-methyl-2,3-dihydro-1,4-benzothiazin-3-yl)-N-methylpropan-1-amine has a molecular weight of 315.28 g/mol, XLogP of 3.36, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromo-4-methyl-2,3-dihydro-1,4-benzothiazin-3-yl)-N-methylpropan-1-amine is sourced from PubChem (CID 84645581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).