1-bromo-N-[(4-methyl-1,3-thiazol-2-yl)methyl]propan-2-amine

C8H13BrN2S — CID 107859632

IUPAC1-bromo-N-[(4-methyl-1,3-thiazol-2-yl)methyl]propan-2-amine
SMILESCc1csc(CNC(C)CBr)n1
InChIInChI=1S/C8H13BrN2S/c1-6(3-9)10-4-8-11-7(2)5-12-8/h5-6,10H,3-4H2,1-2H3
InChIKeyRBRDYFKUOYWTMX-UHFFFAOYSA-N
MW249.18 g/mol
LogP2.32
Rot. Bonds4

About 1-bromo-N-[(4-methyl-1,3-thiazol-2-yl)methyl]propan-2-amine

1-bromo-N-[(4-methyl-1,3-thiazol-2-yl)methyl]propan-2-amine (PubChem CID 107859632) has the molecular formula C8H13BrN2S and a molecular weight of 249.18 g/mol. Its IUPAC name is 1-bromo-N-[(4-methyl-1,3-thiazol-2-yl)methyl]propan-2-amine.

Molecular Properties

Compound Name1-bromo-N-[(4-methyl-1,3-thiazol-2-yl)methyl]propan-2-amine
PubChem CID107859632
Molecular FormulaC8H13BrN2S
Molecular Weight249.18 g/mol
Exact Mass248.00
IUPAC Name1-bromo-N-[(4-methyl-1,3-thiazol-2-yl)methyl]propan-2-amine
SMILESCc1csc(CNC(C)CBr)n1
InChIInChI=1S/C8H13BrN2S/c1-6(3-9)10-4-8-11-7(2)5-12-8/h5-6,10H,3-4H2,1-2H3
InChIKeyRBRDYFKUOYWTMX-UHFFFAOYSA-N
XLogP2.32
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.18
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-methyl-1,3-thiazol-2-yl)methyl]pent-4-en-2-amine
CID 115633786
1-ethylsulfanyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]propan-2-amine
CID 115660732
2-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]pentan-3-amine
CID 61044563
N-[(4-methyl-1,3-thiazol-2-yl)methyl]-1-pyrrolidin-1-ylpropan-2-amine
CID 78992450
4-methylsulfinyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]butan-2-amine
CID 115697611
N-[(4-methyl-1,3-thiazol-2-yl)methyl]but-3-en-2-amine
CID 115691306
3-[(4-methyl-1,3-thiazol-2-yl)methylamino]-1-thiophen-2-ylbutan-1-ol
CID 84595105
(1R)-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-1-pyridin-4-ylethanamine
CID 81410306
1-(3-chlorophenyl)-N-[(4-methyl-1,3-thiazol-2-yl)methyl]propan-2-amine
CID 115633676
4-[1-[(4-methyl-1,3-thiazol-2-yl)methylamino]ethyl]phenol
CID 54912829
1-(4-fluorophenyl)-N-[(4-methyl-1,3-thiazol-2-yl)methyl]ethanamine
CID 54912925
N,N-dimethyl-2-[(4-methyl-1,3-thiazol-2-yl)methylamino]propanamide
CID 61043134

Frequently Asked Questions

What is the IUPAC name of 1-bromo-N-[(4-methyl-1,3-thiazol-2-yl)methyl]propan-2-amine?
The IUPAC name of 1-bromo-N-[(4-methyl-1,3-thiazol-2-yl)methyl]propan-2-amine (CID 107859632) is 1-bromo-N-[(4-methyl-1,3-thiazol-2-yl)methyl]propan-2-amine.
What is the SMILES notation for 1-bromo-N-[(4-methyl-1,3-thiazol-2-yl)methyl]propan-2-amine?
The canonical SMILES for 1-bromo-N-[(4-methyl-1,3-thiazol-2-yl)methyl]propan-2-amine is Cc1csc(CNC(C)CBr)n1.
What is the InChIKey of 1-bromo-N-[(4-methyl-1,3-thiazol-2-yl)methyl]propan-2-amine?
The InChIKey is RBRDYFKUOYWTMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13BrN2S/c1-6(3-9)10-4-8-11-7(2)5-12-8/h5-6,10H,3-4H2,1-2H3.
What are the key properties of 1-bromo-N-[(4-methyl-1,3-thiazol-2-yl)methyl]propan-2-amine?
1-bromo-N-[(4-methyl-1,3-thiazol-2-yl)methyl]propan-2-amine has a molecular weight of 249.18 g/mol, XLogP of 2.32, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-N-[(4-methyl-1,3-thiazol-2-yl)methyl]propan-2-amine is sourced from PubChem (CID 107859632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).