3-[2-(6-bromo-1,3-benzothiazol-2-yl)ethyl]-4-methylpentan-1-amine

C15H21BrN2S — CID 79534202

IUPAC3-[2-(6-bromo-1,3-benzothiazol-2-yl)ethyl]-4-methylpentan-1-amine
SMILESCC(C)C(CCN)CCc1nc2ccc(Br)cc2s1
InChIInChI=1S/C15H21BrN2S/c1-10(2)11(7-8-17)3-6-15-18-13-5-4-12(16)9-14(13)19-15/h4-5,9-11H,3,6-8,17H2,1-2H3
InChIKeyFGOMTKFURJBCBU-UHFFFAOYSA-N
MW341.32 g/mol
LogP4.61
Rot. Bonds6

About 3-[2-(6-bromo-1,3-benzothiazol-2-yl)ethyl]-4-methylpentan-1-amine

3-[2-(6-bromo-1,3-benzothiazol-2-yl)ethyl]-4-methylpentan-1-amine (PubChem CID 79534202) has the molecular formula C15H21BrN2S and a molecular weight of 341.32 g/mol. Its IUPAC name is 3-[2-(6-bromo-1,3-benzothiazol-2-yl)ethyl]-4-methylpentan-1-amine.

Molecular Properties

Compound Name3-[2-(6-bromo-1,3-benzothiazol-2-yl)ethyl]-4-methylpentan-1-amine
PubChem CID79534202
Molecular FormulaC15H21BrN2S
Molecular Weight341.32 g/mol
Exact Mass340.06
IUPAC Name3-[2-(6-bromo-1,3-benzothiazol-2-yl)ethyl]-4-methylpentan-1-amine
SMILESCC(C)C(CCN)CCc1nc2ccc(Br)cc2s1
InChIInChI=1S/C15H21BrN2S/c1-10(2)11(7-8-17)3-6-15-18-13-5-4-12(16)9-14(13)19-15/h4-5,9-11H,3,6-8,17H2,1-2H3
InChIKeyFGOMTKFURJBCBU-UHFFFAOYSA-N
XLogP4.61
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.32
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(6-bromo-1,3-benzothiazol-2-yl)-2-methylpropan-1-amine
CID 81073032
3-methyl-5-(6-methyl-1,3-benzothiazol-2-yl)pentan-1-amine
CID 79142621
3-[2-(6-fluoro-1,3-benzothiazol-2-yl)ethyl]hexan-1-amine
CID 79148771
1-(6-bromo-1,3-benzothiazol-2-yl)propan-2-one
CID 82379286
N-[(6-bromo-1,3-benzothiazol-2-yl)methyl]-2-methylpropan-2-amine
CID 79533762
N-[2-(6-bromo-1,3-benzothiazol-2-yl)ethyl]-4-methylaniline
CID 79533516
5-(6-bromo-1,3-benzothiazol-2-yl)pentanoic acid
CID 79533588
2-(6-methoxy-1,3-benzothiazol-2-yl)ethanamine
CID 39106649
2-[4-(6-bromo-1,3-benzothiazol-2-yl)-1,3-thiazol-2-yl]ethanamine
CID 79534126
6-bromo-N-(4-methylpentyl)-1,3-benzothiazol-2-amine
CID 79527747
N-[(6-chloro-1,3-benzothiazol-2-yl)methyl]propan-2-amine
CID 79528112
6-bromo-2-(1,3-thiazol-2-ylmethyl)-1,3-benzothiazole
CID 158770073

Frequently Asked Questions

What is the IUPAC name of 3-[2-(6-bromo-1,3-benzothiazol-2-yl)ethyl]-4-methylpentan-1-amine?
The IUPAC name of 3-[2-(6-bromo-1,3-benzothiazol-2-yl)ethyl]-4-methylpentan-1-amine (CID 79534202) is 3-[2-(6-bromo-1,3-benzothiazol-2-yl)ethyl]-4-methylpentan-1-amine.
What is the SMILES notation for 3-[2-(6-bromo-1,3-benzothiazol-2-yl)ethyl]-4-methylpentan-1-amine?
The canonical SMILES for 3-[2-(6-bromo-1,3-benzothiazol-2-yl)ethyl]-4-methylpentan-1-amine is CC(C)C(CCN)CCc1nc2ccc(Br)cc2s1.
What is the InChIKey of 3-[2-(6-bromo-1,3-benzothiazol-2-yl)ethyl]-4-methylpentan-1-amine?
The InChIKey is FGOMTKFURJBCBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrN2S/c1-10(2)11(7-8-17)3-6-15-18-13-5-4-12(16)9-14(13)19-15/h4-5,9-11H,3,6-8,17H2,1-2H3.
What are the key properties of 3-[2-(6-bromo-1,3-benzothiazol-2-yl)ethyl]-4-methylpentan-1-amine?
3-[2-(6-bromo-1,3-benzothiazol-2-yl)ethyl]-4-methylpentan-1-amine has a molecular weight of 341.32 g/mol, XLogP of 4.61, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(6-bromo-1,3-benzothiazol-2-yl)ethyl]-4-methylpentan-1-amine is sourced from PubChem (CID 79534202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).