N-[(6-bromo-1,3-benzothiazol-2-yl)methyl]-2-methylpropan-2-amine

C12H15BrN2S — CID 79533762

IUPACN-[(6-bromo-1,3-benzothiazol-2-yl)methyl]-2-methylpropan-2-amine
SMILESCC(C)(C)NCc1nc2ccc(Br)cc2s1
InChIInChI=1S/C12H15BrN2S/c1-12(2,3)14-7-11-15-9-5-4-8(13)6-10(9)16-11/h4-6,14H,7H2,1-3H3
InChIKeyAGESHOFJGOSFRB-UHFFFAOYSA-N
MW299.24 g/mol
LogP3.95
Rot. Bonds2

About N-[(6-bromo-1,3-benzothiazol-2-yl)methyl]-2-methylpropan-2-amine

N-[(6-bromo-1,3-benzothiazol-2-yl)methyl]-2-methylpropan-2-amine (PubChem CID 79533762) has the molecular formula C12H15BrN2S and a molecular weight of 299.24 g/mol. Its IUPAC name is N-[(6-bromo-1,3-benzothiazol-2-yl)methyl]-2-methylpropan-2-amine.

Molecular Properties

Compound NameN-[(6-bromo-1,3-benzothiazol-2-yl)methyl]-2-methylpropan-2-amine
PubChem CID79533762
Molecular FormulaC12H15BrN2S
Molecular Weight299.24 g/mol
Exact Mass298.01
IUPAC NameN-[(6-bromo-1,3-benzothiazol-2-yl)methyl]-2-methylpropan-2-amine
SMILESCC(C)(C)NCc1nc2ccc(Br)cc2s1
InChIInChI=1S/C12H15BrN2S/c1-12(2,3)14-7-11-15-9-5-4-8(13)6-10(9)16-11/h4-6,14H,7H2,1-3H3
InChIKeyAGESHOFJGOSFRB-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-[(5-bromo-1,3-benzothiazol-2-yl)methyl]-2-methylpropan-2-amine
CID 79268424
N-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-2-methylpropan-2-amine
CID 79528460
6-bromo-2-(1,3-thiazol-2-ylmethyl)-1,3-benzothiazole
CID 158770073
1-(6-bromo-1,3-benzothiazol-2-yl)propan-2-one
CID 82379286
6-bromo-N-(2,2,3-trimethylbutyl)-1,3-benzothiazol-2-amine
CID 114101102
N-[2-(6-bromo-1,3-benzothiazol-2-yl)ethyl]-4-methylaniline
CID 79533516
3-(6-bromo-1,3-benzothiazol-2-yl)-2-methylpropan-1-amine
CID 81073032
6-bromo-N-[2-(1,3-thiazol-2-yl)ethyl]-1,3-benzothiazol-2-amine
CID 79528088
6-bromo-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-1,3-benzothiazol-2-amine
CID 79528351
6-bromo-N-[(3-methyl-2-pyridinyl)methyl]-1,3-benzothiazol-2-amine
CID 79528692
6-bromo-N-[(5-methylthiophen-2-yl)methyl]-1,3-benzothiazol-2-amine
CID 79528435
tert-butyl N-[(5-bromo-1,3-benzothiazol-2-yl)methyl]carbamate
CID 135336645

Frequently Asked Questions

What is the IUPAC name of N-[(6-bromo-1,3-benzothiazol-2-yl)methyl]-2-methylpropan-2-amine?
The IUPAC name of N-[(6-bromo-1,3-benzothiazol-2-yl)methyl]-2-methylpropan-2-amine (CID 79533762) is N-[(6-bromo-1,3-benzothiazol-2-yl)methyl]-2-methylpropan-2-amine.
What is the SMILES notation for N-[(6-bromo-1,3-benzothiazol-2-yl)methyl]-2-methylpropan-2-amine?
The canonical SMILES for N-[(6-bromo-1,3-benzothiazol-2-yl)methyl]-2-methylpropan-2-amine is CC(C)(C)NCc1nc2ccc(Br)cc2s1.
What is the InChIKey of N-[(6-bromo-1,3-benzothiazol-2-yl)methyl]-2-methylpropan-2-amine?
The InChIKey is AGESHOFJGOSFRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN2S/c1-12(2,3)14-7-11-15-9-5-4-8(13)6-10(9)16-11/h4-6,14H,7H2,1-3H3.
What are the key properties of N-[(6-bromo-1,3-benzothiazol-2-yl)methyl]-2-methylpropan-2-amine?
N-[(6-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-[(6-bromo-1,3-benzothiazol-2-yl)methyl]-2-methylpropan-2-amine is sourced from PubChem (CID 79533762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).