N-[(5-bromo-1,3-benzothiazol-2-yl)methyl]-2-methylpropan-2-amine

C12H15BrN2S — CID 79268424

IUPACN-[(5-bromo-1,3-benzothiazol-2-yl)methyl]-2-methylpropan-2-amine
SMILESCC(C)(C)NCc1nc2cc(Br)ccc2s1
InChIInChI=1S/C12H15BrN2S/c1-12(2,3)14-7-11-15-9-6-8(13)4-5-10(9)16-11/h4-6,14H,7H2,1-3H3
InChIKeySHQIQYXIXMUUNA-UHFFFAOYSA-N
MW299.24 g/mol
LogP3.95
Rot. Bonds2

About N-[(5-bromo-1,3-benzothiazol-2-yl)methyl]-2-methylpropan-2-amine

N-[(5-bromo-1,3-benzothiazol-2-yl)methyl]-2-methylpropan-2-amine (PubChem CID 79268424) has the molecular formula C12H15BrN2S and a molecular weight of 299.24 g/mol. Its IUPAC name is N-[(5-bromo-1,3-benzothiazol-2-yl)methyl]-2-methylpropan-2-amine.

Molecular Properties

Compound NameN-[(5-bromo-1,3-benzothiazol-2-yl)methyl]-2-methylpropan-2-amine
PubChem CID79268424
Molecular FormulaC12H15BrN2S
Molecular Weight299.24 g/mol
Exact Mass298.01
IUPAC NameN-[(5-bromo-1,3-benzothiazol-2-yl)methyl]-2-methylpropan-2-amine
SMILESCC(C)(C)NCc1nc2cc(Br)ccc2s1
InChIInChI=1S/C12H15BrN2S/c1-12(2,3)14-7-11-15-9-6-8(13)4-5-10(9)16-11/h4-6,14H,7H2,1-3H3
InChIKeySHQIQYXIXMUUNA-UHFFFAOYSA-N
XLogP3.95
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.24
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(6-bromo-1,3-benzothiazol-2-yl)methyl]-2-methylpropan-2-amine
CID 79533762
tert-butyl N-[(5-bromo-1,3-benzothiazol-2-yl)methyl]carbamate
CID 135336645
4-[(5-bromo-1,3-benzothiazol-2-yl)methylamino]phenol
CID 54924105
2-(5-bromo-1,3-benzothiazol-2-yl)acetonitrile;ethane
CID 145202085
N-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-2-methylpropan-2-amine
CID 79528460
methyl 4-(5-bromo-1,3-benzothiazol-2-yl)butanoate
CID 57475017
3-(5-bromo-1,3-benzothiazol-2-yl)-2,3-dimethylbutan-2-amine
CID 65261664
5-bromo-2-(2-piperidin-4-ylethyl)-1,3-benzothiazole
CID 62216200
5-bromo-N-(3,3,3-trifluoropropyl)-1,3-benzothiazol-2-amine
CID 63227279
methyl 3-[(5-bromo-1,3-benzothiazol-2-yl)amino]propanoate
CID 61295192
2-methyl-N-[2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]ethyl]propan-2-amine
CID 60835878
3-(5-bromo-1,3-benzothiazol-2-yl)-3-methylbutan-2-ol
CID 166067065

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-1,3-benzothiazol-2-yl)methyl]-2-methylpropan-2-amine?
The IUPAC name of N-[(5-bromo-1,3-benzothiazol-2-yl)methyl]-2-methylpropan-2-amine (CID 79268424) is N-[(5-bromo-1,3-benzothiazol-2-yl)methyl]-2-methylpropan-2-amine.
What is the SMILES notation for N-[(5-bromo-1,3-benzothiazol-2-yl)methyl]-2-methylpropan-2-amine?
The canonical SMILES for N-[(5-bromo-1,3-benzothiazol-2-yl)methyl]-2-methylpropan-2-amine is CC(C)(C)NCc1nc2cc(Br)ccc2s1.
What is the InChIKey of N-[(5-bromo-1,3-benzothiazol-2-yl)methyl]-2-methylpropan-2-amine?
The InChIKey is SHQIQYXIXMUUNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN2S/c1-12(2,3)14-7-11-15-9-6-8(13)4-5-10(9)16-11/h4-6,14H,7H2,1-3H3.
What are the key properties of N-[(5-bromo-1,3-benzothiazol-2-yl)methyl]-2-methylpropan-2-amine?
N-[(5-bromo-1,3-benzothiazol-2-yl)methyl]-2-methylpropan-2-amine has a molecular weight of 299.24 g/mol, XLogP of 3.95, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromo-1,3-benzothiazol-2-yl)methyl]-2-methylpropan-2-amine is sourced from PubChem (CID 79268424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).