3-(6-bromo-1,3-benzothiazol-2-yl)-2-methylpropan-1-amine

C11H13BrN2S — CID 81073032

IUPAC3-(6-bromo-1,3-benzothiazol-2-yl)-2-methylpropan-1-amine
SMILESCC(CN)Cc1nc2ccc(Br)cc2s1
InChIInChI=1S/C11H13BrN2S/c1-7(6-13)4-11-14-9-3-2-8(12)5-10(9)15-11/h2-3,5,7H,4,6,13H2,1H3
InChIKeyBHWQDWAPZZENJZ-UHFFFAOYSA-N
MW285.21 g/mol
LogP3.20
Rot. Bonds3

About 3-(6-bromo-1,3-benzothiazol-2-yl)-2-methylpropan-1-amine

3-(6-bromo-1,3-benzothiazol-2-yl)-2-methylpropan-1-amine (PubChem CID 81073032) has the molecular formula C11H13BrN2S and a molecular weight of 285.21 g/mol. Its IUPAC name is 3-(6-bromo-1,3-benzothiazol-2-yl)-2-methylpropan-1-amine.

Molecular Properties

Compound Name3-(6-bromo-1,3-benzothiazol-2-yl)-2-methylpropan-1-amine
PubChem CID81073032
Molecular FormulaC11H13BrN2S
Molecular Weight285.21 g/mol
Exact Mass284.00
IUPAC Name3-(6-bromo-1,3-benzothiazol-2-yl)-2-methylpropan-1-amine
SMILESCC(CN)Cc1nc2ccc(Br)cc2s1
InChIInChI=1S/C11H13BrN2S/c1-7(6-13)4-11-14-9-3-2-8(12)5-10(9)15-11/h2-3,5,7H,4,6,13H2,1H3
InChIKeyBHWQDWAPZZENJZ-UHFFFAOYSA-N
XLogP3.20
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.21
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(6-bromo-1,3-benzothiazol-2-yl)-2-methylpropan-1-amine?
The IUPAC name of 3-(6-bromo-1,3-benzothiazol-2-yl)-2-methylpropan-1-amine (CID 81073032) is 3-(6-bromo-1,3-benzothiazol-2-yl)-2-methylpropan-1-amine.
What is the SMILES notation for 3-(6-bromo-1,3-benzothiazol-2-yl)-2-methylpropan-1-amine?
The canonical SMILES for 3-(6-bromo-1,3-benzothiazol-2-yl)-2-methylpropan-1-amine is CC(CN)Cc1nc2ccc(Br)cc2s1.
What is the InChIKey of 3-(6-bromo-1,3-benzothiazol-2-yl)-2-methylpropan-1-amine?
The InChIKey is BHWQDWAPZZENJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrN2S/c1-7(6-13)4-11-14-9-3-2-8(12)5-10(9)15-11/h2-3,5,7H,4,6,13H2,1H3.
What are the key properties of 3-(6-bromo-1,3-benzothiazol-2-yl)-2-methylpropan-1-amine?
3-(6-bromo-1,3-benzothiazol-2-yl)-2-methylpropan-1-amine has a molecular weight of 285.21 g/mol, XLogP of 3.20, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-bromo-1,3-benzothiazol-2-yl)-2-methylpropan-1-amine is sourced from PubChem (CID 81073032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).