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

C19H21BrN2S — CID 22314096

IUPAC4-[3-(4-bromophenyl)-1,2-benzothiazol-6-yl]-N,N-dimethylbutan-1-amine
SMILESCN(C)CCCCc1ccc2c(-c3ccc(Br)cc3)nsc2c1
InChIInChI=1S/C19H21BrN2S/c1-22(2)12-4-3-5-14-6-11-17-18(13-14)23-21-19(17)15-7-9-16(20)10-8-15/h6-11,13H,3-5,12H2,1-2H3
InChIKeyGPFBISWBRBSDIQ-UHFFFAOYSA-N
MW389.36 g/mol
LogP5.61
Rot. Bonds6

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

4-[3-(4-bromophenyl)-1,2-benzothiazol-6-yl]-N,N-dimethylbutan-1-amine (PubChem CID 22314096) has the molecular formula C19H21BrN2S and a molecular weight of 389.36 g/mol. Its IUPAC name is 4-[3-(4-bromophenyl)-1,2-benzothiazol-6-yl]-N,N-dimethylbutan-1-amine.

Molecular Properties

Compound Name4-[3-(4-bromophenyl)-1,2-benzothiazol-6-yl]-N,N-dimethylbutan-1-amine
PubChem CID22314096
Molecular FormulaC19H21BrN2S
Molecular Weight389.36 g/mol
Exact Mass388.06
IUPAC Name4-[3-(4-bromophenyl)-1,2-benzothiazol-6-yl]-N,N-dimethylbutan-1-amine
SMILESCN(C)CCCCc1ccc2c(-c3ccc(Br)cc3)nsc2c1
InChIInChI=1S/C19H21BrN2S/c1-22(2)12-4-3-5-14-6-11-17-18(13-14)23-21-19(17)15-7-9-16(20)10-8-15/h6-11,13H,3-5,12H2,1-2H3
InChIKeyGPFBISWBRBSDIQ-UHFFFAOYSA-N
XLogP5.61
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.36
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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]-N,N-dimethylbutan-1-amine?
The IUPAC name of 4-[3-(4-bromophenyl)-1,2-benzothiazol-6-yl]-N,N-dimethylbutan-1-amine (CID 22314096) is 4-[3-(4-bromophenyl)-1,2-benzothiazol-6-yl]-N,N-dimethylbutan-1-amine.
What is the SMILES notation for 4-[3-(4-bromophenyl)-1,2-benzothiazol-6-yl]-N,N-dimethylbutan-1-amine?
The canonical SMILES for 4-[3-(4-bromophenyl)-1,2-benzothiazol-6-yl]-N,N-dimethylbutan-1-amine is CN(C)CCCCc1ccc2c(-c3ccc(Br)cc3)nsc2c1.
What is the InChIKey of 4-[3-(4-bromophenyl)-1,2-benzothiazol-6-yl]-N,N-dimethylbutan-1-amine?
The InChIKey is GPFBISWBRBSDIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21BrN2S/c1-22(2)12-4-3-5-14-6-11-17-18(13-14)23-21-19(17)15-7-9-16(20)10-8-15/h6-11,13H,3-5,12H2,1-2H3.
What are the key properties of 4-[3-(4-bromophenyl)-1,2-benzothiazol-6-yl]-N,N-dimethylbutan-1-amine?
4-[3-(4-bromophenyl)-1,2-benzothiazol-6-yl]-N,N-dimethylbutan-1-amine has a molecular weight of 389.36 g/mol, XLogP of 5.61, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-bromophenyl)-1,2-benzothiazol-6-yl]-N,N-dimethylbutan-1-amine is sourced from PubChem (CID 22314096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).