1-(1,3-benzothiazol-2-yl)-2-(3-bromo-4-methylphenyl)-N-methylethanamine

C17H17BrN2S — CID 105407858

IUPAC1-(1,3-benzothiazol-2-yl)-2-(3-bromo-4-methylphenyl)-N-methylethanamine
SMILESCNC(Cc1ccc(C)c(Br)c1)c1nc2ccccc2s1
InChIInChI=1S/C17H17BrN2S/c1-11-7-8-12(9-13(11)18)10-15(19-2)17-20-14-5-3-4-6-16(14)21-17/h3-9,15,19H,10H2,1-2H3
InChIKeyWSNCEIPLENSWBQ-UHFFFAOYSA-N
MW361.31 g/mol
LogP4.87
Rot. Bonds4

About 1-(1,3-benzothiazol-2-yl)-2-(3-bromo-4-methylphenyl)-N-methylethanamine

1-(1,3-benzothiazol-2-yl)-2-(3-bromo-4-methylphenyl)-N-methylethanamine (PubChem CID 105407858) has the molecular formula C17H17BrN2S and a molecular weight of 361.31 g/mol. Its IUPAC name is 1-(1,3-benzothiazol-2-yl)-2-(3-bromo-4-methylphenyl)-N-methylethanamine.

Molecular Properties

Compound Name1-(1,3-benzothiazol-2-yl)-2-(3-bromo-4-methylphenyl)-N-methylethanamine
PubChem CID105407858
Molecular FormulaC17H17BrN2S
Molecular Weight361.31 g/mol
Exact Mass360.03
IUPAC Name1-(1,3-benzothiazol-2-yl)-2-(3-bromo-4-methylphenyl)-N-methylethanamine
SMILESCNC(Cc1ccc(C)c(Br)c1)c1nc2ccccc2s1
InChIInChI=1S/C17H17BrN2S/c1-11-7-8-12(9-13(11)18)10-15(19-2)17-20-14-5-3-4-6-16(14)21-17/h3-9,15,19H,10H2,1-2H3
InChIKeyWSNCEIPLENSWBQ-UHFFFAOYSA-N
XLogP4.87
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.31
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(1,3-benzothiazol-2-yl)-2-(4-ethylphenyl)-N-methylethanamine
CID 43314691
1-(1,3-benzothiazol-2-yl)-2-(3-bromothiophen-2-yl)-N-methylethanamine
CID 115380744
1-(1,3-benzothiazol-2-yl)-2-(2,4-dichlorophenyl)-N-methylethanamine
CID 43314686
1-(1,3-benzothiazol-2-yl)-N-methyl-2-(3-methylimidazol-4-yl)ethanamine
CID 66118071
2-(1,3-benzothiazol-2-yl)-1-(4,5-dibromothiophen-2-yl)-N-methylethanamine
CID 80537919
2-(1,3-benzothiazol-2-yl)-1-(3,5-dibromophenyl)-N-methylethanamine
CID 107976569
1-(1,3-benzothiazol-2-yl)-N-ethyl-2-(2-methylphenyl)ethanamine
CID 43314741
1-(1,3-benzothiazol-2-yl)-2-(3-ethyl-1-methylpyrazol-4-yl)-N-methylethanamine
CID 115990314
2-(1,3-benzothiazol-2-yl)-1-(5-chloro-2-methylphenyl)-N-methylethanamine
CID 82871636
1-(1,3-benzothiazol-2-yl)-2-(4-bromophenyl)ethanamine
CID 43314644
1-(1,3-benzothiazol-2-yl)-N-ethyl-2-pyridin-3-ylethanamine
CID 43314737
3-[[1-(1,3-benzothiazol-2-yl)-2-(3-methylphenyl)ethyl]amino]sulfanylaniline;ethane
CID 168913396

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzothiazol-2-yl)-2-(3-bromo-4-methylphenyl)-N-methylethanamine?
The IUPAC name of 1-(1,3-benzothiazol-2-yl)-2-(3-bromo-4-methylphenyl)-N-methylethanamine (CID 105407858) is 1-(1,3-benzothiazol-2-yl)-2-(3-bromo-4-methylphenyl)-N-methylethanamine.
What is the SMILES notation for 1-(1,3-benzothiazol-2-yl)-2-(3-bromo-4-methylphenyl)-N-methylethanamine?
The canonical SMILES for 1-(1,3-benzothiazol-2-yl)-2-(3-bromo-4-methylphenyl)-N-methylethanamine is CNC(Cc1ccc(C)c(Br)c1)c1nc2ccccc2s1.
What is the InChIKey of 1-(1,3-benzothiazol-2-yl)-2-(3-bromo-4-methylphenyl)-N-methylethanamine?
The InChIKey is WSNCEIPLENSWBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrN2S/c1-11-7-8-12(9-13(11)18)10-15(19-2)17-20-14-5-3-4-6-16(14)21-17/h3-9,15,19H,10H2,1-2H3.
What are the key properties of 1-(1,3-benzothiazol-2-yl)-2-(3-bromo-4-methylphenyl)-N-methylethanamine?
1-(1,3-benzothiazol-2-yl)-2-(3-bromo-4-methylphenyl)-N-methylethanamine has a molecular weight of 361.31 g/mol, XLogP of 4.87, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzothiazol-2-yl)-2-(3-bromo-4-methylphenyl)-N-methylethanamine is sourced from PubChem (CID 105407858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).