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

C19H21BrN2OS — CID 22314143

IUPAC4-[[3-(4-bromophenyl)-1,2-benzothiazol-6-yl]oxy]-N,N-dimethylbutan-1-amine
SMILESCN(C)CCCCOc1ccc2c(-c3ccc(Br)cc3)nsc2c1
InChIInChI=1S/C19H21BrN2OS/c1-22(2)11-3-4-12-23-16-9-10-17-18(13-16)24-21-19(17)14-5-7-15(20)8-6-14/h5-10,13H,3-4,11-12H2,1-2H3
InChIKeyNAZWCFKPACRNSV-UHFFFAOYSA-N
MW405.36 g/mol
LogP5.45
Rot. Bonds7

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

4-[[3-(4-bromophenyl)-1,2-benzothiazol-6-yl]oxy]-N,N-dimethylbutan-1-amine (PubChem CID 22314143) has the molecular formula C19H21BrN2OS and a molecular weight of 405.36 g/mol. Its IUPAC name is 4-[[3-(4-bromophenyl)-1,2-benzothiazol-6-yl]oxy]-N,N-dimethylbutan-1-amine.

Molecular Properties

Compound Name4-[[3-(4-bromophenyl)-1,2-benzothiazol-6-yl]oxy]-N,N-dimethylbutan-1-amine
PubChem CID22314143
Molecular FormulaC19H21BrN2OS
Molecular Weight405.36 g/mol
Exact Mass404.06
IUPAC Name4-[[3-(4-bromophenyl)-1,2-benzothiazol-6-yl]oxy]-N,N-dimethylbutan-1-amine
SMILESCN(C)CCCCOc1ccc2c(-c3ccc(Br)cc3)nsc2c1
InChIInChI=1S/C19H21BrN2OS/c1-22(2)11-3-4-12-23-16-9-10-17-18(13-16)24-21-19(17)14-5-7-15(20)8-6-14/h5-10,13H,3-4,11-12H2,1-2H3
InChIKeyNAZWCFKPACRNSV-UHFFFAOYSA-N
XLogP5.45
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.36
LogP ≤ 55.45
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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Frequently Asked Questions

What is the IUPAC name of 4-[[3-(4-bromophenyl)-1,2-benzothiazol-6-yl]oxy]-N,N-dimethylbutan-1-amine?
The IUPAC name of 4-[[3-(4-bromophenyl)-1,2-benzothiazol-6-yl]oxy]-N,N-dimethylbutan-1-amine (CID 22314143) is 4-[[3-(4-bromophenyl)-1,2-benzothiazol-6-yl]oxy]-N,N-dimethylbutan-1-amine.
What is the SMILES notation for 4-[[3-(4-bromophenyl)-1,2-benzothiazol-6-yl]oxy]-N,N-dimethylbutan-1-amine?
The canonical SMILES for 4-[[3-(4-bromophenyl)-1,2-benzothiazol-6-yl]oxy]-N,N-dimethylbutan-1-amine is CN(C)CCCCOc1ccc2c(-c3ccc(Br)cc3)nsc2c1.
What is the InChIKey of 4-[[3-(4-bromophenyl)-1,2-benzothiazol-6-yl]oxy]-N,N-dimethylbutan-1-amine?
The InChIKey is NAZWCFKPACRNSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21BrN2OS/c1-22(2)11-3-4-12-23-16-9-10-17-18(13-16)24-21-19(17)14-5-7-15(20)8-6-14/h5-10,13H,3-4,11-12H2,1-2H3.
What are the key properties of 4-[[3-(4-bromophenyl)-1,2-benzothiazol-6-yl]oxy]-N,N-dimethylbutan-1-amine?
4-[[3-(4-bromophenyl)-1,2-benzothiazol-6-yl]oxy]-N,N-dimethylbutan-1-amine has a molecular weight of 405.36 g/mol, XLogP of 5.45, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(4-bromophenyl)-1,2-benzothiazol-6-yl]oxy]-N,N-dimethylbutan-1-amine is sourced from PubChem (CID 22314143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).