1-(1,3-benzothiazol-2-yl)-N-[(2-methylpropan-2-yl)oxy]ethanamine

C13H18N2OS — CID 82720318

IUPAC1-(1,3-benzothiazol-2-yl)-N-[(2-methylpropan-2-yl)oxy]ethanamine
SMILESCC(NOC(C)(C)C)c1nc2ccccc2s1
InChIInChI=1S/C13H18N2OS/c1-9(15-16-13(2,3)4)12-14-10-7-5-6-8-11(10)17-12/h5-9,15H,1-4H3
InChIKeyKPLPJIIGGYNCTN-UHFFFAOYSA-N
MW250.37 g/mol
LogP3.68
Rot. Bonds3

About 1-(1,3-benzothiazol-2-yl)-N-[(2-methylpropan-2-yl)oxy]ethanamine

1-(1,3-benzothiazol-2-yl)-N-[(2-methylpropan-2-yl)oxy]ethanamine (PubChem CID 82720318) has the molecular formula C13H18N2OS and a molecular weight of 250.37 g/mol. Its IUPAC name is 1-(1,3-benzothiazol-2-yl)-N-[(2-methylpropan-2-yl)oxy]ethanamine.

Molecular Properties

Compound Name1-(1,3-benzothiazol-2-yl)-N-[(2-methylpropan-2-yl)oxy]ethanamine
PubChem CID82720318
Molecular FormulaC13H18N2OS
Molecular Weight250.37 g/mol
Exact Mass250.11
IUPAC Name1-(1,3-benzothiazol-2-yl)-N-[(2-methylpropan-2-yl)oxy]ethanamine
SMILESCC(NOC(C)(C)C)c1nc2ccccc2s1
InChIInChI=1S/C13H18N2OS/c1-9(15-16-13(2,3)4)12-14-10-7-5-6-8-11(10)17-12/h5-9,15H,1-4H3
InChIKeyKPLPJIIGGYNCTN-UHFFFAOYSA-N
XLogP3.68
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.37
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzothiazol-2-yl)-N-[(2-methylpropan-2-yl)oxy]ethanamine?
The IUPAC name of 1-(1,3-benzothiazol-2-yl)-N-[(2-methylpropan-2-yl)oxy]ethanamine (CID 82720318) is 1-(1,3-benzothiazol-2-yl)-N-[(2-methylpropan-2-yl)oxy]ethanamine.
What is the SMILES notation for 1-(1,3-benzothiazol-2-yl)-N-[(2-methylpropan-2-yl)oxy]ethanamine?
The canonical SMILES for 1-(1,3-benzothiazol-2-yl)-N-[(2-methylpropan-2-yl)oxy]ethanamine is CC(NOC(C)(C)C)c1nc2ccccc2s1.
What is the InChIKey of 1-(1,3-benzothiazol-2-yl)-N-[(2-methylpropan-2-yl)oxy]ethanamine?
The InChIKey is KPLPJIIGGYNCTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2OS/c1-9(15-16-13(2,3)4)12-14-10-7-5-6-8-11(10)17-12/h5-9,15H,1-4H3.
What are the key properties of 1-(1,3-benzothiazol-2-yl)-N-[(2-methylpropan-2-yl)oxy]ethanamine?
1-(1,3-benzothiazol-2-yl)-N-[(2-methylpropan-2-yl)oxy]ethanamine has a molecular weight of 250.37 g/mol, XLogP of 3.68, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzothiazol-2-yl)-N-[(2-methylpropan-2-yl)oxy]ethanamine is sourced from PubChem (CID 82720318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).