3-[[2-(aminomethyl)-1,3-benzothiazol-6-yl]oxy]propan-1-ol;hydrochloride

C11H15ClN2O2S — CID 146458304

IUPAC3-[[2-(aminomethyl)-1,3-benzothiazol-6-yl]oxy]propan-1-ol;hydrochloride
SMILESCl.NCc1nc2ccc(OCCCO)cc2s1
InChIInChI=1S/C11H14N2O2S.ClH/c12-7-11-13-9-3-2-8(6-10(9)16-11)15-5-1-4-14;/h2-3,6,14H,1,4-5,7,12H2;1H
InChIKeyIAPMZEPOOCKHMU-UHFFFAOYSA-N
MW274.77 g/mol
LogP1.94
Rot. Bonds5

About 3-[[2-(aminomethyl)-1,3-benzothiazol-6-yl]oxy]propan-1-ol;hydrochloride

3-[[2-(aminomethyl)-1,3-benzothiazol-6-yl]oxy]propan-1-ol;hydrochloride (PubChem CID 146458304) has the molecular formula C11H15ClN2O2S and a molecular weight of 274.77 g/mol. Its IUPAC name is 3-[[2-(aminomethyl)-1,3-benzothiazol-6-yl]oxy]propan-1-ol;hydrochloride.

Molecular Properties

Compound Name3-[[2-(aminomethyl)-1,3-benzothiazol-6-yl]oxy]propan-1-ol;hydrochloride
PubChem CID146458304
Molecular FormulaC11H15ClN2O2S
Molecular Weight274.77 g/mol
Exact Mass274.05
IUPAC Name3-[[2-(aminomethyl)-1,3-benzothiazol-6-yl]oxy]propan-1-ol;hydrochloride
SMILESCl.NCc1nc2ccc(OCCCO)cc2s1
InChIInChI=1S/C11H14N2O2S.ClH/c12-7-11-13-9-3-2-8(6-10(9)16-11)15-5-1-4-14;/h2-3,6,14H,1,4-5,7,12H2;1H
InChIKeyIAPMZEPOOCKHMU-UHFFFAOYSA-N
XLogP1.94
TPSA68.37 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.77
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[(2-ethyl-1,3-benzothiazol-6-yl)oxy]propan-1-ol
CID 82189843
3-[(2-ethyl-1,3-benzothiazol-6-yl)oxy]propan-1-amine
CID 82189832
3-[(2-butyl-1,3-benzothiazol-6-yl)oxy]propan-1-amine
CID 82189964
[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]methanamine
CID 162561361
3-(6-hexoxy-1,3-benzothiazol-2-yl)propan-1-amine
CID 39107285
6-(2-fluoroethoxy)-1,3-benzothiazol-2-amine
CID 59282924
3-(6-ethoxy-1,3-benzothiazol-2-yl)propan-1-amine
CID 39106663
2-bromo-6-propoxy-1,3-benzothiazole
CID 97033817
3-(6-ethoxy-1,3-benzothiazol-2-yl)-2-methylpropan-1-amine
CID 81072937
2-(6-methoxy-1,3-benzothiazol-2-yl)ethanamine
CID 39106649
2-(6-phenylmethoxy-1,3-benzothiazol-2-yl)ethanamine
CID 39106719
3-[7-(3-hydroxypropoxy)naphthalen-2-yl]oxypropan-1-ol
CID 118363614

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(aminomethyl)-1,3-benzothiazol-6-yl]oxy]propan-1-ol;hydrochloride?
The IUPAC name of 3-[[2-(aminomethyl)-1,3-benzothiazol-6-yl]oxy]propan-1-ol;hydrochloride (CID 146458304) is 3-[[2-(aminomethyl)-1,3-benzothiazol-6-yl]oxy]propan-1-ol;hydrochloride.
What is the SMILES notation for 3-[[2-(aminomethyl)-1,3-benzothiazol-6-yl]oxy]propan-1-ol;hydrochloride?
The canonical SMILES for 3-[[2-(aminomethyl)-1,3-benzothiazol-6-yl]oxy]propan-1-ol;hydrochloride is Cl.NCc1nc2ccc(OCCCO)cc2s1.
What is the InChIKey of 3-[[2-(aminomethyl)-1,3-benzothiazol-6-yl]oxy]propan-1-ol;hydrochloride?
The InChIKey is IAPMZEPOOCKHMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O2S.ClH/c12-7-11-13-9-3-2-8(6-10(9)16-11)15-5-1-4-14;/h2-3,6,14H,1,4-5,7,12H2;1H.
What are the key properties of 3-[[2-(aminomethyl)-1,3-benzothiazol-6-yl]oxy]propan-1-ol;hydrochloride?
3-[[2-(aminomethyl)-1,3-benzothiazol-6-yl]oxy]propan-1-ol;hydrochloride has a molecular weight of 274.77 g/mol, XLogP of 1.94, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(aminomethyl)-1,3-benzothiazol-6-yl]oxy]propan-1-ol;hydrochloride is sourced from PubChem (CID 146458304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).