2-bromo-6-[[2-(1,3-thiazol-4-yl)ethylamino]methyl]phenol

C12H13BrN2OS — CID 63829529

IUPAC2-bromo-6-[[2-(1,3-thiazol-4-yl)ethylamino]methyl]phenol
SMILESOc1c(Br)cccc1CNCCc1cscn1
InChIInChI=1S/C12H13BrN2OS/c13-11-3-1-2-9(12(11)16)6-14-5-4-10-7-17-8-15-10/h1-3,7-8,14,16H,4-6H2
InChIKeyWWFMTPYOZLQERY-UHFFFAOYSA-N
MW313.22 g/mol
LogP2.94
Rot. Bonds5

About 2-bromo-6-[[2-(1,3-thiazol-4-yl)ethylamino]methyl]phenol

2-bromo-6-[[2-(1,3-thiazol-4-yl)ethylamino]methyl]phenol (PubChem CID 63829529) has the molecular formula C12H13BrN2OS and a molecular weight of 313.22 g/mol. Its IUPAC name is 2-bromo-6-[[2-(1,3-thiazol-4-yl)ethylamino]methyl]phenol.

Molecular Properties

Compound Name2-bromo-6-[[2-(1,3-thiazol-4-yl)ethylamino]methyl]phenol
PubChem CID63829529
Molecular FormulaC12H13BrN2OS
Molecular Weight313.22 g/mol
Exact Mass311.99
IUPAC Name2-bromo-6-[[2-(1,3-thiazol-4-yl)ethylamino]methyl]phenol
SMILESOc1c(Br)cccc1CNCCc1cscn1
InChIInChI=1S/C12H13BrN2OS/c13-11-3-1-2-9(12(11)16)6-14-5-4-10-7-17-8-15-10/h1-3,7-8,14,16H,4-6H2
InChIKeyWWFMTPYOZLQERY-UHFFFAOYSA-N
XLogP2.94
TPSA45.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.22
LogP ≤ 52.94
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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Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-[[2-(1,3-thiazol-4-yl)ethylamino]methyl]phenol?
The IUPAC name of 2-bromo-6-[[2-(1,3-thiazol-4-yl)ethylamino]methyl]phenol (CID 63829529) is 2-bromo-6-[[2-(1,3-thiazol-4-yl)ethylamino]methyl]phenol.
What is the SMILES notation for 2-bromo-6-[[2-(1,3-thiazol-4-yl)ethylamino]methyl]phenol?
The canonical SMILES for 2-bromo-6-[[2-(1,3-thiazol-4-yl)ethylamino]methyl]phenol is Oc1c(Br)cccc1CNCCc1cscn1.
What is the InChIKey of 2-bromo-6-[[2-(1,3-thiazol-4-yl)ethylamino]methyl]phenol?
The InChIKey is WWFMTPYOZLQERY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN2OS/c13-11-3-1-2-9(12(11)16)6-14-5-4-10-7-17-8-15-10/h1-3,7-8,14,16H,4-6H2.
What are the key properties of 2-bromo-6-[[2-(1,3-thiazol-4-yl)ethylamino]methyl]phenol?
2-bromo-6-[[2-(1,3-thiazol-4-yl)ethylamino]methyl]phenol has a molecular weight of 313.22 g/mol, XLogP of 2.94, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-[[2-(1,3-thiazol-4-yl)ethylamino]methyl]phenol is sourced from PubChem (CID 63829529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).