2-(3,4-dihydro-2H-1,4-benzothiazin-6-yl)-3-methylbutan-1-amine

C13H20N2S — CID 116999217

IUPAC2-(3,4-dihydro-2H-1,4-benzothiazin-6-yl)-3-methylbutan-1-amine
SMILESCC(C)C(CN)c1ccc2c(c1)NCCS2
InChIInChI=1S/C13H20N2S/c1-9(2)11(8-14)10-3-4-13-12(7-10)15-5-6-16-13/h3-4,7,9,11,15H,5-6,8,14H2,1-2H3
InChIKeyHZLQCXMJHVQJPY-UHFFFAOYSA-N
MW236.38 g/mol
LogP2.90
Rot. Bonds3

About 2-(3,4-dihydro-2H-1,4-benzothiazin-6-yl)-3-methylbutan-1-amine

2-(3,4-dihydro-2H-1,4-benzothiazin-6-yl)-3-methylbutan-1-amine (PubChem CID 116999217) has the molecular formula C13H20N2S and a molecular weight of 236.38 g/mol. Its IUPAC name is 2-(3,4-dihydro-2H-1,4-benzothiazin-6-yl)-3-methylbutan-1-amine.

Molecular Properties

Compound Name2-(3,4-dihydro-2H-1,4-benzothiazin-6-yl)-3-methylbutan-1-amine
PubChem CID116999217
Molecular FormulaC13H20N2S
Molecular Weight236.38 g/mol
Exact Mass236.13
IUPAC Name2-(3,4-dihydro-2H-1,4-benzothiazin-6-yl)-3-methylbutan-1-amine
SMILESCC(C)C(CN)c1ccc2c(c1)NCCS2
InChIInChI=1S/C13H20N2S/c1-9(2)11(8-14)10-3-4-13-12(7-10)15-5-6-16-13/h3-4,7,9,11,15H,5-6,8,14H2,1-2H3
InChIKeyHZLQCXMJHVQJPY-UHFFFAOYSA-N
XLogP2.90
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.38
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydro-2H-1,4-benzothiazin-6-yl)-3-methylbutan-1-amine?
The IUPAC name of 2-(3,4-dihydro-2H-1,4-benzothiazin-6-yl)-3-methylbutan-1-amine (CID 116999217) is 2-(3,4-dihydro-2H-1,4-benzothiazin-6-yl)-3-methylbutan-1-amine.
What is the SMILES notation for 2-(3,4-dihydro-2H-1,4-benzothiazin-6-yl)-3-methylbutan-1-amine?
The canonical SMILES for 2-(3,4-dihydro-2H-1,4-benzothiazin-6-yl)-3-methylbutan-1-amine is CC(C)C(CN)c1ccc2c(c1)NCCS2.
What is the InChIKey of 2-(3,4-dihydro-2H-1,4-benzothiazin-6-yl)-3-methylbutan-1-amine?
The InChIKey is HZLQCXMJHVQJPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2S/c1-9(2)11(8-14)10-3-4-13-12(7-10)15-5-6-16-13/h3-4,7,9,11,15H,5-6,8,14H2,1-2H3.
What are the key properties of 2-(3,4-dihydro-2H-1,4-benzothiazin-6-yl)-3-methylbutan-1-amine?
2-(3,4-dihydro-2H-1,4-benzothiazin-6-yl)-3-methylbutan-1-amine has a molecular weight of 236.38 g/mol, XLogP of 2.90, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dihydro-2H-1,4-benzothiazin-6-yl)-3-methylbutan-1-amine is sourced from PubChem (CID 116999217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).