1-(1,3-benzothiazol-2-yl)-3-(2-bromophenyl)propan-2-amine

C16H15BrN2S — CID 79819344

IUPAC1-(1,3-benzothiazol-2-yl)-3-(2-bromophenyl)propan-2-amine
SMILESNC(Cc1nc2ccccc2s1)Cc1ccccc1Br
InChIInChI=1S/C16H15BrN2S/c17-13-6-2-1-5-11(13)9-12(18)10-16-19-14-7-3-4-8-15(14)20-16/h1-8,12H,9-10,18H2
InChIKeyXRRXWNSAMBAMMF-UHFFFAOYSA-N
MW347.28 g/mol
LogP4.17
Rot. Bonds4

About 1-(1,3-benzothiazol-2-yl)-3-(2-bromophenyl)propan-2-amine

1-(1,3-benzothiazol-2-yl)-3-(2-bromophenyl)propan-2-amine (PubChem CID 79819344) has the molecular formula C16H15BrN2S and a molecular weight of 347.28 g/mol. Its IUPAC name is 1-(1,3-benzothiazol-2-yl)-3-(2-bromophenyl)propan-2-amine.

Molecular Properties

Compound Name1-(1,3-benzothiazol-2-yl)-3-(2-bromophenyl)propan-2-amine
PubChem CID79819344
Molecular FormulaC16H15BrN2S
Molecular Weight347.28 g/mol
Exact Mass346.01
IUPAC Name1-(1,3-benzothiazol-2-yl)-3-(2-bromophenyl)propan-2-amine
SMILESNC(Cc1nc2ccccc2s1)Cc1ccccc1Br
InChIInChI=1S/C16H15BrN2S/c17-13-6-2-1-5-11(13)9-12(18)10-16-19-14-7-3-4-8-15(14)20-16/h1-8,12H,9-10,18H2
InChIKeyXRRXWNSAMBAMMF-UHFFFAOYSA-N
XLogP4.17
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.28
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(1,3-benzothiazol-2-yl)-3-(2-chlorophenyl)propan-2-amine
CID 79818773
1-(1,3-benzothiazol-2-yl)-4-phenylbutan-2-amine
CID 43118679
1-(1,3-benzothiazol-2-yl)pentan-2-amine
CID 43118668
1-(1,3-benzothiazol-2-yl)-3-methoxypropan-2-amine
CID 63197747
2-(1,3-benzothiazol-2-yl)-1-(4-bromophenyl)ethanamine
CID 43118698
1-(1,3-benzothiazol-2-yl)-3-(3,4-dichlorophenyl)propan-2-amine
CID 79826359
1-(1,3-benzothiazol-2-yl)-3-(3,4-difluorophenyl)propan-2-amine
CID 105016124
1-(1,3-benzothiazol-2-yl)-3-propoxypropan-2-amine
CID 79818856
1-(1,3-benzothiazol-2-yl)-4-pyridin-3-ylbutan-2-amine
CID 105169783
2-(1,3-benzothiazol-2-yl)-1-(3-bromo-4-fluorophenyl)ethanamine
CID 82809666
2-(1,3-benzothiazol-2-ylmethyl)aniline
CID 62534023
(2R)-2-amino-3-(1,3-benzothiazol-2-yl)propanoic acid;hydrochloride
CID 155669952

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzothiazol-2-yl)-3-(2-bromophenyl)propan-2-amine?
The IUPAC name of 1-(1,3-benzothiazol-2-yl)-3-(2-bromophenyl)propan-2-amine (CID 79819344) is 1-(1,3-benzothiazol-2-yl)-3-(2-bromophenyl)propan-2-amine.
What is the SMILES notation for 1-(1,3-benzothiazol-2-yl)-3-(2-bromophenyl)propan-2-amine?
The canonical SMILES for 1-(1,3-benzothiazol-2-yl)-3-(2-bromophenyl)propan-2-amine is NC(Cc1nc2ccccc2s1)Cc1ccccc1Br.
What is the InChIKey of 1-(1,3-benzothiazol-2-yl)-3-(2-bromophenyl)propan-2-amine?
The InChIKey is XRRXWNSAMBAMMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrN2S/c17-13-6-2-1-5-11(13)9-12(18)10-16-19-14-7-3-4-8-15(14)20-16/h1-8,12H,9-10,18H2.
What are the key properties of 1-(1,3-benzothiazol-2-yl)-3-(2-bromophenyl)propan-2-amine?
1-(1,3-benzothiazol-2-yl)-3-(2-bromophenyl)propan-2-amine has a molecular weight of 347.28 g/mol, XLogP of 4.17, 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)-3-(2-bromophenyl)propan-2-amine is sourced from PubChem (CID 79819344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).