N-[4-[[3-(4-bromophenyl)-1,2-benzothiazol-6-yl]oxy]butyl]-N-methylpentan-1-amine

C23H29BrN2OS — CID 70009806

IUPACN-[4-[[3-(4-bromophenyl)-1,2-benzothiazol-6-yl]oxy]butyl]-N-methylpentan-1-amine
SMILESCCCCCN(C)CCCCOc1ccc2c(-c3ccc(Br)cc3)nsc2c1
InChIInChI=1S/C23H29BrN2OS/c1-3-4-5-14-26(2)15-6-7-16-27-20-12-13-21-22(17-20)28-25-23(21)18-8-10-19(24)11-9-18/h8-13,17H,3-7,14-16H2,1-2H3
InChIKeySJXXFCHKLAZIJP-UHFFFAOYSA-N
MW461.47 g/mol
LogP7.01
Rot. Bonds11

About N-[4-[[3-(4-bromophenyl)-1,2-benzothiazol-6-yl]oxy]butyl]-N-methylpentan-1-amine

N-[4-[[3-(4-bromophenyl)-1,2-benzothiazol-6-yl]oxy]butyl]-N-methylpentan-1-amine (PubChem CID 70009806) has the molecular formula C23H29BrN2OS and a molecular weight of 461.47 g/mol. Its IUPAC name is N-[4-[[3-(4-bromophenyl)-1,2-benzothiazol-6-yl]oxy]butyl]-N-methylpentan-1-amine.

Molecular Properties

Compound NameN-[4-[[3-(4-bromophenyl)-1,2-benzothiazol-6-yl]oxy]butyl]-N-methylpentan-1-amine
PubChem CID70009806
Molecular FormulaC23H29BrN2OS
Molecular Weight461.47 g/mol
Exact Mass460.12
IUPAC NameN-[4-[[3-(4-bromophenyl)-1,2-benzothiazol-6-yl]oxy]butyl]-N-methylpentan-1-amine
SMILESCCCCCN(C)CCCCOc1ccc2c(-c3ccc(Br)cc3)nsc2c1
InChIInChI=1S/C23H29BrN2OS/c1-3-4-5-14-26(2)15-6-7-16-27-20-12-13-21-22(17-20)28-25-23(21)18-8-10-19(24)11-9-18/h8-13,17H,3-7,14-16H2,1-2H3
InChIKeySJXXFCHKLAZIJP-UHFFFAOYSA-N
XLogP7.01
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.47
LogP ≤ 57.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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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
2-[4-[[3-(4-Bromophenyl)-1,2-benzothiazol-6-yl]oxy]butyl-ethylamino]ethanol;hydrochloride
CID 44570981
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

Frequently Asked Questions

What is the IUPAC name of N-[4-[[3-(4-bromophenyl)-1,2-benzothiazol-6-yl]oxy]butyl]-N-methylpentan-1-amine?
The IUPAC name of N-[4-[[3-(4-bromophenyl)-1,2-benzothiazol-6-yl]oxy]butyl]-N-methylpentan-1-amine (CID 70009806) is N-[4-[[3-(4-bromophenyl)-1,2-benzothiazol-6-yl]oxy]butyl]-N-methylpentan-1-amine.
What is the SMILES notation for N-[4-[[3-(4-bromophenyl)-1,2-benzothiazol-6-yl]oxy]butyl]-N-methylpentan-1-amine?
The canonical SMILES for N-[4-[[3-(4-bromophenyl)-1,2-benzothiazol-6-yl]oxy]butyl]-N-methylpentan-1-amine is CCCCCN(C)CCCCOc1ccc2c(-c3ccc(Br)cc3)nsc2c1.
What is the InChIKey of N-[4-[[3-(4-bromophenyl)-1,2-benzothiazol-6-yl]oxy]butyl]-N-methylpentan-1-amine?
The InChIKey is SJXXFCHKLAZIJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29BrN2OS/c1-3-4-5-14-26(2)15-6-7-16-27-20-12-13-21-22(17-20)28-25-23(21)18-8-10-19(24)11-9-18/h8-13,17H,3-7,14-16H2,1-2H3.
What are the key properties of N-[4-[[3-(4-bromophenyl)-1,2-benzothiazol-6-yl]oxy]butyl]-N-methylpentan-1-amine?
N-[4-[[3-(4-bromophenyl)-1,2-benzothiazol-6-yl]oxy]butyl]-N-methylpentan-1-amine has a molecular weight of 461.47 g/mol, XLogP of 7.01, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[3-(4-bromophenyl)-1,2-benzothiazol-6-yl]oxy]butyl]-N-methylpentan-1-amine is sourced from PubChem (CID 70009806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).