4-bromo-2-[[2-(4-methyl-1,3-thiazol-2-yl)ethylamino]methyl]phenol

C13H15BrN2OS — CID 113229731

IUPAC4-bromo-2-[[2-(4-methyl-1,3-thiazol-2-yl)ethylamino]methyl]phenol
SMILESCc1csc(CCNCc2cc(Br)ccc2O)n1
InChIInChI=1S/C13H15BrN2OS/c1-9-8-18-13(16-9)4-5-15-7-10-6-11(14)2-3-12(10)17/h2-3,6,8,15,17H,4-5,7H2,1H3
InChIKeyBDJWEDWAXXOKCY-UHFFFAOYSA-N
MW327.25 g/mol
LogP3.25
Rot. Bonds5

About 4-bromo-2-[[2-(4-methyl-1,3-thiazol-2-yl)ethylamino]methyl]phenol

4-bromo-2-[[2-(4-methyl-1,3-thiazol-2-yl)ethylamino]methyl]phenol (PubChem CID 113229731) has the molecular formula C13H15BrN2OS and a molecular weight of 327.25 g/mol. Its IUPAC name is 4-bromo-2-[[2-(4-methyl-1,3-thiazol-2-yl)ethylamino]methyl]phenol.

Molecular Properties

Compound Name4-bromo-2-[[2-(4-methyl-1,3-thiazol-2-yl)ethylamino]methyl]phenol
PubChem CID113229731
Molecular FormulaC13H15BrN2OS
Molecular Weight327.25 g/mol
Exact Mass326.01
IUPAC Name4-bromo-2-[[2-(4-methyl-1,3-thiazol-2-yl)ethylamino]methyl]phenol
SMILESCc1csc(CCNCc2cc(Br)ccc2O)n1
InChIInChI=1S/C13H15BrN2OS/c1-9-8-18-13(16-9)4-5-15-7-10-6-11(14)2-3-12(10)17/h2-3,6,8,15,17H,4-5,7H2,1H3
InChIKeyBDJWEDWAXXOKCY-UHFFFAOYSA-N
XLogP3.25
TPSA45.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.25
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[[2-(4-methyl-1,3-thiazol-2-yl)ethylamino]methyl]phenol
CID 62735021
2-fluoro-6-[[2-(4-methyl-1,3-thiazol-2-yl)ethylamino]methyl]phenol
CID 112606838
2,4-dichloro-6-[[2-(4-methyl-1,3-thiazol-2-yl)ethylamino]methyl]phenol
CID 62734645
4-methoxy-2-[[(4-methyl-1,3-thiazol-2-yl)methylamino]methyl]phenol
CID 54913363
4-bromo-2-[(2-pyridin-4-ylethylamino)methyl]phenol
CID 103773788
N-[(6-bromo-2-pyridinyl)methyl]-2-(4-methyl-1,3-thiazol-2-yl)ethanamine
CID 112582356
N-[(4-methylphenyl)methyl]-2-(4-methyl-1,3-thiazol-2-yl)ethanamine
CID 55027046
4-bromo-2-[[2-(1-methylpyrazol-3-yl)ethylamino]methyl]phenol
CID 113434581
4-bromo-2-[1-[(4-methyl-1,3-thiazol-2-yl)methylamino]propyl]phenol
CID 54913214
4-bromo-2-[[(5-methyl-1,3-thiazol-2-yl)methylamino]methyl]phenol
CID 103700725
N-[(2-methylpyrazol-3-yl)methyl]-2-(4-methyl-1,3-thiazol-2-yl)ethanamine
CID 63000780
N-[(4-methoxyphenyl)methyl]-2-(4-methyl-1,3-thiazol-2-yl)ethanamine
CID 60761621

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[[2-(4-methyl-1,3-thiazol-2-yl)ethylamino]methyl]phenol?
The IUPAC name of 4-bromo-2-[[2-(4-methyl-1,3-thiazol-2-yl)ethylamino]methyl]phenol (CID 113229731) is 4-bromo-2-[[2-(4-methyl-1,3-thiazol-2-yl)ethylamino]methyl]phenol.
What is the SMILES notation for 4-bromo-2-[[2-(4-methyl-1,3-thiazol-2-yl)ethylamino]methyl]phenol?
The canonical SMILES for 4-bromo-2-[[2-(4-methyl-1,3-thiazol-2-yl)ethylamino]methyl]phenol is Cc1csc(CCNCc2cc(Br)ccc2O)n1.
What is the InChIKey of 4-bromo-2-[[2-(4-methyl-1,3-thiazol-2-yl)ethylamino]methyl]phenol?
The InChIKey is BDJWEDWAXXOKCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2OS/c1-9-8-18-13(16-9)4-5-15-7-10-6-11(14)2-3-12(10)17/h2-3,6,8,15,17H,4-5,7H2,1H3.
What are the key properties of 4-bromo-2-[[2-(4-methyl-1,3-thiazol-2-yl)ethylamino]methyl]phenol?
4-bromo-2-[[2-(4-methyl-1,3-thiazol-2-yl)ethylamino]methyl]phenol has a molecular weight of 327.25 g/mol, XLogP of 3.25, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[[2-(4-methyl-1,3-thiazol-2-yl)ethylamino]methyl]phenol is sourced from PubChem (CID 113229731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).