(2R)-N-bromo-3-methyl-2-(1,3-thiazol-2-ylmethyl)butan-1-amine

C9H15BrN2S — CID 89366108

IUPAC(2R)-N-bromo-3-methyl-2-(1,3-thiazol-2-ylmethyl)butan-1-amine
SMILESCC(C)[C@H](CNBr)Cc1nccs1
InChIInChI=1S/C9H15BrN2S/c1-7(2)8(6-12-10)5-9-11-3-4-13-9/h3-4,7-8,12H,5-6H2,1-2H3/t8-/m0/s1
InChIKeyFHIYMSJJSNRESZ-QMMMGPOBSA-N
MW263.20 g/mol
LogP2.86
Rot. Bonds5

About (2R)-N-bromo-3-methyl-2-(1,3-thiazol-2-ylmethyl)butan-1-amine

(2R)-N-bromo-3-methyl-2-(1,3-thiazol-2-ylmethyl)butan-1-amine (PubChem CID 89366108) has the molecular formula C9H15BrN2S and a molecular weight of 263.20 g/mol. Its IUPAC name is (2R)-N-bromo-3-methyl-2-(1,3-thiazol-2-ylmethyl)butan-1-amine.

Molecular Properties

Compound Name(2R)-N-bromo-3-methyl-2-(1,3-thiazol-2-ylmethyl)butan-1-amine
PubChem CID89366108
Molecular FormulaC9H15BrN2S
Molecular Weight263.20 g/mol
Exact Mass262.01
IUPAC Name(2R)-N-bromo-3-methyl-2-(1,3-thiazol-2-ylmethyl)butan-1-amine
SMILESCC(C)[C@H](CNBr)Cc1nccs1
InChIInChI=1S/C9H15BrN2S/c1-7(2)8(6-12-10)5-9-11-3-4-13-9/h3-4,7-8,12H,5-6H2,1-2H3/t8-/m0/s1
InChIKeyFHIYMSJJSNRESZ-QMMMGPOBSA-N
XLogP2.86
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.20
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-bromo-3-methyl-2-(1,3-thiazol-2-ylmethyl)butan-1-amine?
The IUPAC name of (2R)-N-bromo-3-methyl-2-(1,3-thiazol-2-ylmethyl)butan-1-amine (CID 89366108) is (2R)-N-bromo-3-methyl-2-(1,3-thiazol-2-ylmethyl)butan-1-amine.
What is the SMILES notation for (2R)-N-bromo-3-methyl-2-(1,3-thiazol-2-ylmethyl)butan-1-amine?
The canonical SMILES for (2R)-N-bromo-3-methyl-2-(1,3-thiazol-2-ylmethyl)butan-1-amine is CC(C)[C@H](CNBr)Cc1nccs1.
What is the InChIKey of (2R)-N-bromo-3-methyl-2-(1,3-thiazol-2-ylmethyl)butan-1-amine?
The InChIKey is FHIYMSJJSNRESZ-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H15BrN2S/c1-7(2)8(6-12-10)5-9-11-3-4-13-9/h3-4,7-8,12H,5-6H2,1-2H3/t8-/m0/s1.
What are the key properties of (2R)-N-bromo-3-methyl-2-(1,3-thiazol-2-ylmethyl)butan-1-amine?
(2R)-N-bromo-3-methyl-2-(1,3-thiazol-2-ylmethyl)butan-1-amine has a molecular weight of 263.20 g/mol, XLogP of 2.86, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-bromo-3-methyl-2-(1,3-thiazol-2-ylmethyl)butan-1-amine is sourced from PubChem (CID 89366108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).