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

C21H23BrN2S — CID 22313888

IUPAC4-[3-(4-bromophenyl)-1,2-benzothiazol-6-yl]-N-methyl-N-prop-2-enylbutan-1-amine
SMILESC=CCN(C)CCCCc1ccc2c(-c3ccc(Br)cc3)nsc2c1
InChIInChI=1S/C21H23BrN2S/c1-3-13-24(2)14-5-4-6-16-7-12-19-20(15-16)25-23-21(19)17-8-10-18(22)11-9-17/h3,7-12,15H,1,4-6,13-14H2,2H3
InChIKeyBVQDBMLSCKFWMA-UHFFFAOYSA-N
MW415.40 g/mol
LogP6.17
Rot. Bonds8

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

4-[3-(4-bromophenyl)-1,2-benzothiazol-6-yl]-N-methyl-N-prop-2-enylbutan-1-amine (PubChem CID 22313888) has the molecular formula C21H23BrN2S and a molecular weight of 415.40 g/mol. Its IUPAC name is 4-[3-(4-bromophenyl)-1,2-benzothiazol-6-yl]-N-methyl-N-prop-2-enylbutan-1-amine.

Molecular Properties

Compound Name4-[3-(4-bromophenyl)-1,2-benzothiazol-6-yl]-N-methyl-N-prop-2-enylbutan-1-amine
PubChem CID22313888
Molecular FormulaC21H23BrN2S
Molecular Weight415.40 g/mol
Exact Mass414.08
IUPAC Name4-[3-(4-bromophenyl)-1,2-benzothiazol-6-yl]-N-methyl-N-prop-2-enylbutan-1-amine
SMILESC=CCN(C)CCCCc1ccc2c(-c3ccc(Br)cc3)nsc2c1
InChIInChI=1S/C21H23BrN2S/c1-3-13-24(2)14-5-4-6-16-7-12-19-20(15-16)25-23-21(19)17-8-10-18(22)11-9-17/h3,7-12,15H,1,4-6,13-14H2,2H3
InChIKeyBVQDBMLSCKFWMA-UHFFFAOYSA-N
XLogP6.17
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.40
LogP ≤ 56.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[3-(4-bromophenyl)-1,2-benzothiazol-6-yl]-N,N-dimethylbutan-1-amine
CID 22314096
N-[4-[[3-(4-bromophenyl)-1,2-benzothiazol-6-yl]oxy]butyl]-N-methylpentan-1-amine
CID 70009806
4-[[3-(4-bromophenyl)-1,2-benzothiazol-6-yl]oxy]-N,N-dimethylbutan-1-amine
CID 22314143
2-[4-[[3-(4-bromophenyl)-1,2-benzothiazol-6-yl]oxy]butyl-(2-hydroxyethyl)amino]ethanol
CID 10226776
(4-bromophenyl)-[4-[4-[[methyl(prop-2-enyl)amino]methyl]phenyl]phenyl]methanone;hydrochloride
CID 44570860
6-[4-[(4-bromophenyl)methyl]-3-fluorophenoxy]-N-methyl-N-prop-2-enylhexan-1-amine
CID 57165433
(4-bromophenyl)-[4-[4-[methyl(prop-2-enyl)amino]butoxy]phenyl]methanone
CID 19043715
(4-bromophenyl)-[2-(dimethylamino)-4-[6-[methyl(prop-2-enyl)amino]hexoxy]phenyl]methanone;hydrochloride
CID 18434159
(4-bromophenyl)-[4-[4-[methyl(prop-2-enyl)amino]butoxy]phenyl]methanone;hydrobromide
CID 19043714
(E)-4-[4-(6-bromo-1,2-benzoxazol-3-yl)phenoxy]-N-methyl-N-prop-2-enylbut-2-en-1-amine
CID 67598617
N-methyl-N-prop-2-enyloctadecan-1-amine;hydrochloride
CID 173181442
[4-[3-(4-bromophenyl)-1,2-benzothiazol-6-yl]-2-methylbut-3-yn-2-yl] diethyl phosphate
CID 69289237

Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-bromophenyl)-1,2-benzothiazol-6-yl]-N-methyl-N-prop-2-enylbutan-1-amine?
The IUPAC name of 4-[3-(4-bromophenyl)-1,2-benzothiazol-6-yl]-N-methyl-N-prop-2-enylbutan-1-amine (CID 22313888) is 4-[3-(4-bromophenyl)-1,2-benzothiazol-6-yl]-N-methyl-N-prop-2-enylbutan-1-amine.
What is the SMILES notation for 4-[3-(4-bromophenyl)-1,2-benzothiazol-6-yl]-N-methyl-N-prop-2-enylbutan-1-amine?
The canonical SMILES for 4-[3-(4-bromophenyl)-1,2-benzothiazol-6-yl]-N-methyl-N-prop-2-enylbutan-1-amine is C=CCN(C)CCCCc1ccc2c(-c3ccc(Br)cc3)nsc2c1.
What is the InChIKey of 4-[3-(4-bromophenyl)-1,2-benzothiazol-6-yl]-N-methyl-N-prop-2-enylbutan-1-amine?
The InChIKey is BVQDBMLSCKFWMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23BrN2S/c1-3-13-24(2)14-5-4-6-16-7-12-19-20(15-16)25-23-21(19)17-8-10-18(22)11-9-17/h3,7-12,15H,1,4-6,13-14H2,2H3.
What are the key properties of 4-[3-(4-bromophenyl)-1,2-benzothiazol-6-yl]-N-methyl-N-prop-2-enylbutan-1-amine?
4-[3-(4-bromophenyl)-1,2-benzothiazol-6-yl]-N-methyl-N-prop-2-enylbutan-1-amine has a molecular weight of 415.40 g/mol, XLogP of 6.17, 8 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-methyl-N-prop-2-enylbutan-1-amine is sourced from PubChem (CID 22313888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).