2-methoxy-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)ethanamine

C11H18N2OS — CID 46784937

IUPAC2-methoxy-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)ethanamine
SMILESCOCCNCc1nc2c(s1)CCCC2
InChIInChI=1S/C11H18N2OS/c1-14-7-6-12-8-11-13-9-4-2-3-5-10(9)15-11/h12H,2-8H2,1H3
InChIKeyHZYBFPOOLPTVDP-UHFFFAOYSA-N
MW226.34 g/mol
LogP1.76
Rot. Bonds5

About 2-methoxy-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)ethanamine

2-methoxy-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)ethanamine (PubChem CID 46784937) has the molecular formula C11H18N2OS and a molecular weight of 226.34 g/mol. Its IUPAC name is 2-methoxy-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)ethanamine.

Molecular Properties

Compound Name2-methoxy-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)ethanamine
PubChem CID46784937
Molecular FormulaC11H18N2OS
Molecular Weight226.34 g/mol
Exact Mass226.11
IUPAC Name2-methoxy-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)ethanamine
SMILESCOCCNCc1nc2c(s1)CCCC2
InChIInChI=1S/C11H18N2OS/c1-14-7-6-12-8-11-13-9-4-2-3-5-10(9)15-11/h12H,2-8H2,1H3
InChIKeyHZYBFPOOLPTVDP-UHFFFAOYSA-N
XLogP1.76
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.34
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 2-methoxy-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)ethanamine?
The IUPAC name of 2-methoxy-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)ethanamine (CID 46784937) is 2-methoxy-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)ethanamine.
What is the SMILES notation for 2-methoxy-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)ethanamine?
The canonical SMILES for 2-methoxy-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)ethanamine is COCCNCc1nc2c(s1)CCCC2.
What is the InChIKey of 2-methoxy-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)ethanamine?
The InChIKey is HZYBFPOOLPTVDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2OS/c1-14-7-6-12-8-11-13-9-4-2-3-5-10(9)15-11/h12H,2-8H2,1H3.
What are the key properties of 2-methoxy-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)ethanamine?
2-methoxy-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)ethanamine has a molecular weight of 226.34 g/mol, XLogP of 1.76, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)ethanamine is sourced from PubChem (CID 46784937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).