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

C13H14Cl2N2OS — CID 62734645

IUPAC2,4-dichloro-6-[[2-(4-methyl-1,3-thiazol-2-yl)ethylamino]methyl]phenol
SMILESCc1csc(CCNCc2cc(Cl)cc(Cl)c2O)n1
InChIInChI=1S/C13H14Cl2N2OS/c1-8-7-19-12(17-8)2-3-16-6-9-4-10(14)5-11(15)13(9)18/h4-5,7,16,18H,2-3,6H2,1H3
InChIKeyDXTORBUFZDFNAG-UHFFFAOYSA-N
MW317.24 g/mol
LogP3.80
Rot. Bonds5

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

2,4-dichloro-6-[[2-(4-methyl-1,3-thiazol-2-yl)ethylamino]methyl]phenol (PubChem CID 62734645) has the molecular formula C13H14Cl2N2OS and a molecular weight of 317.24 g/mol. Its IUPAC name is 2,4-dichloro-6-[[2-(4-methyl-1,3-thiazol-2-yl)ethylamino]methyl]phenol.

Molecular Properties

Compound Name2,4-dichloro-6-[[2-(4-methyl-1,3-thiazol-2-yl)ethylamino]methyl]phenol
PubChem CID62734645
Molecular FormulaC13H14Cl2N2OS
Molecular Weight317.24 g/mol
Exact Mass316.02
IUPAC Name2,4-dichloro-6-[[2-(4-methyl-1,3-thiazol-2-yl)ethylamino]methyl]phenol
SMILESCc1csc(CCNCc2cc(Cl)cc(Cl)c2O)n1
InChIInChI=1S/C13H14Cl2N2OS/c1-8-7-19-12(17-8)2-3-16-6-9-4-10(14)5-11(15)13(9)18/h4-5,7,16,18H,2-3,6H2,1H3
InChIKeyDXTORBUFZDFNAG-UHFFFAOYSA-N
XLogP3.80
TPSA45.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.24
LogP ≤ 53.80
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
4-bromo-2-[[2-(4-methyl-1,3-thiazol-2-yl)ethylamino]methyl]phenol
CID 113229731
2,4-dichloro-6-[(2-thiophen-3-ylethylamino)methyl]phenol
CID 54953211
acetic acid;2,4-dichloro-6-[[2-[(3,5-dichloro-2-hydroxyphenyl)methylamino]ethylamino]methyl]phenol
CID 70616535
2,4-dichloro-6-[[(3-methylthiophen-2-yl)methylamino]methyl]phenol
CID 78916524
N-[(5-chloroquinolin-8-yl)methyl]-2-(4-methyl-1,3-thiazol-2-yl)ethanamine
CID 115697343
2-(4-chlorophenyl)-N-[(4-methyl-1,3-thiazol-2-yl)methyl]ethanamine
CID 78992597
2,4-dichloro-6-[[2-(2-methylpyrazol-3-yl)ethylamino]methyl]phenol
CID 104694501
N-[(4-methylphenyl)methyl]-2-(4-methyl-1,3-thiazol-2-yl)ethanamine
CID 55027046
2,4-dichloro-6-[[2-(1,2,4-oxadiazol-5-yl)ethylamino]methyl]phenol
CID 113253279
2,5-dichloro-3-[[2-[(3,5-dichloro-2-hydroxyphenyl)methylamino]ethylamino]methyl]phenol
CID 134097048

Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-6-[[2-(4-methyl-1,3-thiazol-2-yl)ethylamino]methyl]phenol?
The IUPAC name of 2,4-dichloro-6-[[2-(4-methyl-1,3-thiazol-2-yl)ethylamino]methyl]phenol (CID 62734645) is 2,4-dichloro-6-[[2-(4-methyl-1,3-thiazol-2-yl)ethylamino]methyl]phenol.
What is the SMILES notation for 2,4-dichloro-6-[[2-(4-methyl-1,3-thiazol-2-yl)ethylamino]methyl]phenol?
The canonical SMILES for 2,4-dichloro-6-[[2-(4-methyl-1,3-thiazol-2-yl)ethylamino]methyl]phenol is Cc1csc(CCNCc2cc(Cl)cc(Cl)c2O)n1.
What is the InChIKey of 2,4-dichloro-6-[[2-(4-methyl-1,3-thiazol-2-yl)ethylamino]methyl]phenol?
The InChIKey is DXTORBUFZDFNAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14Cl2N2OS/c1-8-7-19-12(17-8)2-3-16-6-9-4-10(14)5-11(15)13(9)18/h4-5,7,16,18H,2-3,6H2,1H3.
What are the key properties of 2,4-dichloro-6-[[2-(4-methyl-1,3-thiazol-2-yl)ethylamino]methyl]phenol?
2,4-dichloro-6-[[2-(4-methyl-1,3-thiazol-2-yl)ethylamino]methyl]phenol has a molecular weight of 317.24 g/mol, XLogP of 3.80, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-6-[[2-(4-methyl-1,3-thiazol-2-yl)ethylamino]methyl]phenol is sourced from PubChem (CID 62734645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).