2-bromo-N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]prop-2-en-1-amine

C11H17BrN2S — CID 115614724

IUPAC2-bromo-N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]prop-2-en-1-amine
SMILESC=C(Br)CNCc1csc(C(C)(C)C)n1
InChIInChI=1S/C11H17BrN2S/c1-8(12)5-13-6-9-7-15-10(14-9)11(2,3)4/h7,13H,1,5-6H2,2-4H3
InChIKeyVAZJEJSLOQBMOL-UHFFFAOYSA-N
MW289.24 g/mol
LogP3.44
Rot. Bonds4

About 2-bromo-N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]prop-2-en-1-amine

2-bromo-N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]prop-2-en-1-amine (PubChem CID 115614724) has the molecular formula C11H17BrN2S and a molecular weight of 289.24 g/mol. Its IUPAC name is 2-bromo-N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]prop-2-en-1-amine.

Molecular Properties

Compound Name2-bromo-N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]prop-2-en-1-amine
PubChem CID115614724
Molecular FormulaC11H17BrN2S
Molecular Weight289.24 g/mol
Exact Mass288.03
IUPAC Name2-bromo-N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]prop-2-en-1-amine
SMILESC=C(Br)CNCc1csc(C(C)(C)C)n1
InChIInChI=1S/C11H17BrN2S/c1-8(12)5-13-6-9-7-15-10(14-9)11(2,3)4/h7,13H,1,5-6H2,2-4H3
InChIKeyVAZJEJSLOQBMOL-UHFFFAOYSA-N
XLogP3.44
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.24
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(2-tert-butyl-1,3-thiazol-4-yl)methylamino]-N-methylacetamide
CID 47285247
2-[(2-tert-butyl-1,3-thiazol-4-yl)methylamino]-N-ethylacetamide
CID 115586443
N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-2-(2-methylprop-2-enoxy)ethanamine
CID 115699192
N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1-phenylmethanamine
CID 115586423
N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]prop-2-yn-1-amine
CID 115614174
N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-2,3,3-trimethylbutan-1-amine
CID 115629587
6-[(2-tert-butyl-1,3-thiazol-4-yl)methylamino]hexan-1-ol
CID 103924140
3-[(2-tert-butyl-1,3-thiazol-4-yl)methylamino]-2,2-difluoropropan-1-ol
CID 104857684
2-[(2-tert-butyl-1,3-thiazol-4-yl)methylamino]-1-piperidin-1-ylethanone
CID 115586605
N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-2-methyl-2-methylsulfanylpropan-1-amine
CID 115664412
4-[[(2-tert-butyl-1,3-thiazol-4-yl)methylamino]methyl]benzoic acid
CID 120509449
3-[(2-tert-butyl-1,3-thiazol-4-yl)methylamino]-2,3-dimethylbutan-2-ol
CID 113362922

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]prop-2-en-1-amine?
The IUPAC name of 2-bromo-N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]prop-2-en-1-amine (CID 115614724) is 2-bromo-N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]prop-2-en-1-amine.
What is the SMILES notation for 2-bromo-N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]prop-2-en-1-amine?
The canonical SMILES for 2-bromo-N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]prop-2-en-1-amine is C=C(Br)CNCc1csc(C(C)(C)C)n1.
What is the InChIKey of 2-bromo-N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]prop-2-en-1-amine?
The InChIKey is VAZJEJSLOQBMOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17BrN2S/c1-8(12)5-13-6-9-7-15-10(14-9)11(2,3)4/h7,13H,1,5-6H2,2-4H3.
What are the key properties of 2-bromo-N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]prop-2-en-1-amine?
2-bromo-N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]prop-2-en-1-amine has a molecular weight of 289.24 g/mol, XLogP of 3.44, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]prop-2-en-1-amine is sourced from PubChem (CID 115614724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).