2-[4-[[3-(4-bromophenyl)-1,2-benzothiazol-6-yl]oxy]butyl-ethylamino]ethanol;hydrochloride

C21H26BrClN2O2S — CID 44570981

IUPAC2-[4-[[3-(4-bromophenyl)-1,2-benzothiazol-6-yl]oxy]butyl-ethylamino]ethanol;hydrochloride
SMILESCCN(CCO)CCCCOc1ccc2c(-c3ccc(Br)cc3)nsc2c1.Cl
InChIInChI=1S/C21H25BrN2O2S.ClH/c1-2-24(12-13-25)11-3-4-14-26-18-9-10-19-20(15-18)27-23-21(19)16-5-7-17(22)8-6-16;/h5-10,15,25H,2-4,11-14H2,1H3;1H
InChIKeyJXPRRQCJDYYJLX-UHFFFAOYSA-N
MW485.88 g/mol
LogP5.62
Rot. Bonds10

About 2-[4-[[3-(4-bromophenyl)-1,2-benzothiazol-6-yl]oxy]butyl-ethylamino]ethanol;hydrochloride

2-[4-[[3-(4-bromophenyl)-1,2-benzothiazol-6-yl]oxy]butyl-ethylamino]ethanol;hydrochloride (PubChem CID 44570981) has the molecular formula C21H26BrClN2O2S and a molecular weight of 485.88 g/mol. Its IUPAC name is 2-[4-[[3-(4-bromophenyl)-1,2-benzothiazol-6-yl]oxy]butyl-ethylamino]ethanol;hydrochloride.

Molecular Properties

Compound Name2-[4-[[3-(4-bromophenyl)-1,2-benzothiazol-6-yl]oxy]butyl-ethylamino]ethanol;hydrochloride
PubChem CID44570981
Molecular FormulaC21H26BrClN2O2S
Molecular Weight485.88 g/mol
Exact Mass484.06
IUPAC Name2-[4-[[3-(4-bromophenyl)-1,2-benzothiazol-6-yl]oxy]butyl-ethylamino]ethanol;hydrochloride
SMILESCCN(CCO)CCCCOc1ccc2c(-c3ccc(Br)cc3)nsc2c1.Cl
InChIInChI=1S/C21H25BrN2O2S.ClH/c1-2-24(12-13-25)11-3-4-14-26-18-9-10-19-20(15-18)27-23-21(19)16-5-7-17(22)8-6-16;/h5-10,15,25H,2-4,11-14H2,1H3;1H
InChIKeyJXPRRQCJDYYJLX-UHFFFAOYSA-N
XLogP5.62
TPSA45.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.88
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[4-[[3-(4-bromophenyl)-1,2-benzothiazol-6-yl]oxy]butyl-ethylamino]ethanol;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(6-{[3-(4-Bromophenyl)-1,2-Benzisothiazol-6-Yl]Oxy}Hexyl)-N-Methylprop-2-En-1-Amine
CID 445992
N-{6-[4-(6-Bromo-1,2-benzisothiazol-3-YL)phenoxy]hexyl}-N-methyl-2-propen-1-amine
CID 445991
N-allyl-4-(3-(4-bromophenyl)benzo[d]isothiazol-6-yloxy)-N-methylbutan-1-amine
CID 22314173
Allyl-{4-[4-(6-bromo-benzo[d]isothiazol-3-yl)-phenoxy]-but-2-enyl}-methyl-amine
CID 44306091
2-((4-(3-(4-Bromophenyl)benzo[d]isothiazol-6-yloxy)butyl)(ethyl)amino)ethanol hydrochloride
CID 10138707
6-[4-(6-bromo-1,2-benzothiazol-3-yl)phenoxy]-N-methyl-N-prop-2-enylhexan-1-amine;(E)-but-2-enedioic acid
CID 44341780
6-[[3-(4-bromophenyl)-1,2-benzothiazol-6-yl]oxy]-N-methyl-N-prop-2-enylhexan-1-amine;(E)-but-2-enedioic acid
CID 44341981
4-[4-[[3-(4-Bromophenyl)-1,2-benzothiazol-6-yl]oxy]butyl]morpholine;hydrobromide
CID 44570940
N-(4-(3-(4-bromophenyl)benzo[d]isothiazol-6-yloxy)butyl)-N-(2-hydroxyethyl)acetamide
CID 44571035
Allyl-(4-[4-(6-bromo-benzo[d]isothiazol-3-yl)-phenoxy]-but-2-enyl)-methyl-amine
CID 67684497
Dimethyl-{4-[3-(4-trifluoromethyl-phenyl)-benzo[d]isothiazol-6-yloxy]-butyl}-amine
CID 10178751
2-(Ethyl-{4-[3-(4-trifluoromethyl-phenyl)-benzo[d]isothiazol-6-yloxy]-butyl}-amino)-ethanol
CID 10181629

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[3-(4-bromophenyl)-1,2-benzothiazol-6-yl]oxy]butyl-ethylamino]ethanol;hydrochloride?
The IUPAC name of 2-[4-[[3-(4-bromophenyl)-1,2-benzothiazol-6-yl]oxy]butyl-ethylamino]ethanol;hydrochloride (CID 44570981) is 2-[4-[[3-(4-bromophenyl)-1,2-benzothiazol-6-yl]oxy]butyl-ethylamino]ethanol;hydrochloride.
What is the SMILES notation for 2-[4-[[3-(4-bromophenyl)-1,2-benzothiazol-6-yl]oxy]butyl-ethylamino]ethanol;hydrochloride?
The canonical SMILES for 2-[4-[[3-(4-bromophenyl)-1,2-benzothiazol-6-yl]oxy]butyl-ethylamino]ethanol;hydrochloride is CCN(CCO)CCCCOc1ccc2c(-c3ccc(Br)cc3)nsc2c1.Cl.
What is the InChIKey of 2-[4-[[3-(4-bromophenyl)-1,2-benzothiazol-6-yl]oxy]butyl-ethylamino]ethanol;hydrochloride?
The InChIKey is JXPRRQCJDYYJLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25BrN2O2S.ClH/c1-2-24(12-13-25)11-3-4-14-26-18-9-10-19-20(15-18)27-23-21(19)16-5-7-17(22)8-6-16;/h5-10,15,25H,2-4,11-14H2,1H3;1H.
What are the key properties of 2-[4-[[3-(4-bromophenyl)-1,2-benzothiazol-6-yl]oxy]butyl-ethylamino]ethanol;hydrochloride?
2-[4-[[3-(4-bromophenyl)-1,2-benzothiazol-6-yl]oxy]butyl-ethylamino]ethanol;hydrochloride has a molecular weight of 485.88 g/mol, XLogP of 5.62, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[3-(4-bromophenyl)-1,2-benzothiazol-6-yl]oxy]butyl-ethylamino]ethanol;hydrochloride is sourced from PubChem (CID 44570981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).