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

C14H17BrN2OS — CID 54913214

IUPAC4-bromo-2-[1-[(4-methyl-1,3-thiazol-2-yl)methylamino]propyl]phenol
SMILESCCC(NCc1nc(C)cs1)c1cc(Br)ccc1O
InChIInChI=1S/C14H17BrN2OS/c1-3-12(11-6-10(15)4-5-13(11)18)16-7-14-17-9(2)8-19-14/h4-6,8,12,16,18H,3,7H2,1-2H3
InChIKeyZLJCIUMCCQYYKN-UHFFFAOYSA-N
MW341.27 g/mol
LogP4.16
Rot. Bonds5

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

4-bromo-2-[1-[(4-methyl-1,3-thiazol-2-yl)methylamino]propyl]phenol (PubChem CID 54913214) has the molecular formula C14H17BrN2OS and a molecular weight of 341.27 g/mol. Its IUPAC name is 4-bromo-2-[1-[(4-methyl-1,3-thiazol-2-yl)methylamino]propyl]phenol.

Molecular Properties

Compound Name4-bromo-2-[1-[(4-methyl-1,3-thiazol-2-yl)methylamino]propyl]phenol
PubChem CID54913214
Molecular FormulaC14H17BrN2OS
Molecular Weight341.27 g/mol
Exact Mass340.02
IUPAC Name4-bromo-2-[1-[(4-methyl-1,3-thiazol-2-yl)methylamino]propyl]phenol
SMILESCCC(NCc1nc(C)cs1)c1cc(Br)ccc1O
InChIInChI=1S/C14H17BrN2OS/c1-3-12(11-6-10(15)4-5-13(11)18)16-7-14-17-9(2)8-19-14/h4-6,8,12,16,18H,3,7H2,1-2H3
InChIKeyZLJCIUMCCQYYKN-UHFFFAOYSA-N
XLogP4.16
TPSA45.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.27
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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4-bromo-2-[1-(1,2-oxazol-3-ylmethylamino)propyl]phenol
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4-bromo-2-[1-[[2-ethyl-2-(hydroxymethyl)butyl]amino]propyl]phenol
CID 104925227
4-bromo-2-[1-[(3-fluorophenyl)methylamino]propyl]phenol
CID 43123237
4-bromo-2-[[2-(4-methyl-1,3-thiazol-2-yl)ethylamino]methyl]phenol
CID 113229731
4-bromo-2-[1-(3-methylbut-2-enylamino)propyl]phenol
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CID 43190151

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[1-[(4-methyl-1,3-thiazol-2-yl)methylamino]propyl]phenol?
The IUPAC name of 4-bromo-2-[1-[(4-methyl-1,3-thiazol-2-yl)methylamino]propyl]phenol (CID 54913214) is 4-bromo-2-[1-[(4-methyl-1,3-thiazol-2-yl)methylamino]propyl]phenol.
What is the SMILES notation for 4-bromo-2-[1-[(4-methyl-1,3-thiazol-2-yl)methylamino]propyl]phenol?
The canonical SMILES for 4-bromo-2-[1-[(4-methyl-1,3-thiazol-2-yl)methylamino]propyl]phenol is CCC(NCc1nc(C)cs1)c1cc(Br)ccc1O.
What is the InChIKey of 4-bromo-2-[1-[(4-methyl-1,3-thiazol-2-yl)methylamino]propyl]phenol?
The InChIKey is ZLJCIUMCCQYYKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN2OS/c1-3-12(11-6-10(15)4-5-13(11)18)16-7-14-17-9(2)8-19-14/h4-6,8,12,16,18H,3,7H2,1-2H3.
What are the key properties of 4-bromo-2-[1-[(4-methyl-1,3-thiazol-2-yl)methylamino]propyl]phenol?
4-bromo-2-[1-[(4-methyl-1,3-thiazol-2-yl)methylamino]propyl]phenol has a molecular weight of 341.27 g/mol, XLogP of 4.16, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[1-[(4-methyl-1,3-thiazol-2-yl)methylamino]propyl]phenol is sourced from PubChem (CID 54913214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).