N-methyl-3-(5-methyl-3,4-dihydro-2H-1,4-benzothiazin-3-yl)propan-1-amine

C13H20N2S — CID 84628505

IUPACN-methyl-3-(5-methyl-3,4-dihydro-2H-1,4-benzothiazin-3-yl)propan-1-amine
SMILESCNCCCC1CSc2cccc(C)c2N1
InChIInChI=1S/C13H20N2S/c1-10-5-3-7-12-13(10)15-11(9-16-12)6-4-8-14-2/h3,5,7,11,14-15H,4,6,8-9H2,1-2H3
InChIKeyOXTHDPRJAOEIBQ-UHFFFAOYSA-N
MW236.38 g/mol
LogP2.88
Rot. Bonds4

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

N-methyl-3-(5-methyl-3,4-dihydro-2H-1,4-benzothiazin-3-yl)propan-1-amine (PubChem CID 84628505) has the molecular formula C13H20N2S and a molecular weight of 236.38 g/mol. Its IUPAC name is N-methyl-3-(5-methyl-3,4-dihydro-2H-1,4-benzothiazin-3-yl)propan-1-amine.

Molecular Properties

Compound NameN-methyl-3-(5-methyl-3,4-dihydro-2H-1,4-benzothiazin-3-yl)propan-1-amine
PubChem CID84628505
Molecular FormulaC13H20N2S
Molecular Weight236.38 g/mol
Exact Mass236.13
IUPAC NameN-methyl-3-(5-methyl-3,4-dihydro-2H-1,4-benzothiazin-3-yl)propan-1-amine
SMILESCNCCCC1CSc2cccc(C)c2N1
InChIInChI=1S/C13H20N2S/c1-10-5-3-7-12-13(10)15-11(9-16-12)6-4-8-14-2/h3,5,7,11,14-15H,4,6,8-9H2,1-2H3
InChIKeyOXTHDPRJAOEIBQ-UHFFFAOYSA-N
XLogP2.88
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.38
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-methyl-1-(5-methyl-3,4-dihydro-2H-1,4-benzothiazin-3-yl)methanamine
CID 84621166
2-(5-chloro-3,4-dihydro-2H-1,4-benzothiazin-3-yl)-N-methylethanamine
CID 84630665
N-methyl-3-(6-methyl-3,4-dihydro-2H-1,4-benzothiazin-3-yl)propan-1-amine
CID 84628599
3-(5-ethyl-3,4-dihydro-2H-1,4-benzothiazin-3-yl)propan-1-amine
CID 84628515
3-(5,6-dimethyl-3,4-dihydro-2H-1,4-benzothiazin-3-yl)propan-1-ol
CID 84628958
3-(6,8-dimethyl-3,4-dihydro-2H-1,4-benzothiazin-3-yl)-N-methylpropan-1-amine
CID 84634001
3-(5-fluoro-3,4-dihydro-2H-1,4-benzothiazin-3-yl)propan-1-ol
CID 84625319
1-(5-methoxy-3,4-dihydro-2H-1,4-benzothiazin-3-yl)-N-methylmethanamine
CID 84624640
3-(5,7-dimethyl-3,4-dihydro-2H-1,4-benzothiazin-3-yl)propan-1-ol
CID 84628954
3-(5,6-dimethyl-3,4-dihydro-2H-1,4-benzothiazin-3-yl)propanenitrile
CID 84627267
2-(5-tert-butyl-3,4-dihydro-2H-1,4-benzothiazin-3-yl)ethanol
CID 84634436
(5-bromo-3,4-dihydro-2H-1,4-benzothiazin-3-yl)methanamine
CID 84637559

Frequently Asked Questions

What is the IUPAC name of N-methyl-3-(5-methyl-3,4-dihydro-2H-1,4-benzothiazin-3-yl)propan-1-amine?
The IUPAC name of N-methyl-3-(5-methyl-3,4-dihydro-2H-1,4-benzothiazin-3-yl)propan-1-amine (CID 84628505) is N-methyl-3-(5-methyl-3,4-dihydro-2H-1,4-benzothiazin-3-yl)propan-1-amine.
What is the SMILES notation for N-methyl-3-(5-methyl-3,4-dihydro-2H-1,4-benzothiazin-3-yl)propan-1-amine?
The canonical SMILES for N-methyl-3-(5-methyl-3,4-dihydro-2H-1,4-benzothiazin-3-yl)propan-1-amine is CNCCCC1CSc2cccc(C)c2N1.
What is the InChIKey of N-methyl-3-(5-methyl-3,4-dihydro-2H-1,4-benzothiazin-3-yl)propan-1-amine?
The InChIKey is OXTHDPRJAOEIBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2S/c1-10-5-3-7-12-13(10)15-11(9-16-12)6-4-8-14-2/h3,5,7,11,14-15H,4,6,8-9H2,1-2H3.
What are the key properties of N-methyl-3-(5-methyl-3,4-dihydro-2H-1,4-benzothiazin-3-yl)propan-1-amine?
N-methyl-3-(5-methyl-3,4-dihydro-2H-1,4-benzothiazin-3-yl)propan-1-amine has a molecular weight of 236.38 g/mol, XLogP of 2.88, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-3-(5-methyl-3,4-dihydro-2H-1,4-benzothiazin-3-yl)propan-1-amine is sourced from PubChem (CID 84628505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).