4-chloro-2-[[(5-ethyl-1,3-thiazol-2-yl)methylamino]methyl]phenol

C13H15ClN2OS — CID 103701993

IUPAC4-chloro-2-[[(5-ethyl-1,3-thiazol-2-yl)methylamino]methyl]phenol
SMILESCCc1cnc(CNCc2cc(Cl)ccc2O)s1
InChIInChI=1S/C13H15ClN2OS/c1-2-11-7-16-13(18-11)8-15-6-9-5-10(14)3-4-12(9)17/h3-5,7,15,17H,2,6,8H2,1H3
InChIKeyOVIQFKHHVXGXCO-UHFFFAOYSA-N
MW282.80 g/mol
LogP3.35
Rot. Bonds5

About 4-chloro-2-[[(5-ethyl-1,3-thiazol-2-yl)methylamino]methyl]phenol

4-chloro-2-[[(5-ethyl-1,3-thiazol-2-yl)methylamino]methyl]phenol (PubChem CID 103701993) has the molecular formula C13H15ClN2OS and a molecular weight of 282.80 g/mol. Its IUPAC name is 4-chloro-2-[[(5-ethyl-1,3-thiazol-2-yl)methylamino]methyl]phenol.

Molecular Properties

Compound Name4-chloro-2-[[(5-ethyl-1,3-thiazol-2-yl)methylamino]methyl]phenol
PubChem CID103701993
Molecular FormulaC13H15ClN2OS
Molecular Weight282.80 g/mol
Exact Mass282.06
IUPAC Name4-chloro-2-[[(5-ethyl-1,3-thiazol-2-yl)methylamino]methyl]phenol
SMILESCCc1cnc(CNCc2cc(Cl)ccc2O)s1
InChIInChI=1S/C13H15ClN2OS/c1-2-11-7-16-13(18-11)8-15-6-9-5-10(14)3-4-12(9)17/h3-5,7,15,17H,2,6,8H2,1H3
InChIKeyOVIQFKHHVXGXCO-UHFFFAOYSA-N
XLogP3.35
TPSA45.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.80
LogP ≤ 53.35
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

1-(4-chloro-2-methylphenyl)-N-[(5-ethyl-1,3-thiazol-2-yl)methyl]methanamine
CID 104854283
1-(2-bromo-4-chlorophenyl)-N-[(5-ethyl-1,3-thiazol-2-yl)methyl]methanamine
CID 103816338
1-(4-chlorophenyl)-N-[(5-ethyl-1,3-thiazol-2-yl)methyl]methanamine
CID 103701879
N-[(5-chloro-1,3-thiazol-2-yl)methyl]-1-(5-ethyl-1,3-thiazol-2-yl)methanamine
CID 104879256
1-(2-ethyl-1,3-thiazol-5-yl)-N-[(5-ethyl-1,3-thiazol-2-yl)methyl]methanamine
CID 103741081
N-[(5-ethyl-1,3-thiazol-2-yl)methyl]-1-(4-fluoro-3-methylphenyl)methanamine
CID 113243591
1-[(2,4-dichlorophenyl)methyl]-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methylguanidine;hydroiodide
CID 111512167
4-bromo-2-[[(5-methyl-1,3-thiazol-2-yl)methylamino]methyl]phenol
CID 103700725
N-[(5-ethyl-1,3-thiazol-2-yl)methyl]-1-(4-propan-2-ylphenyl)methanamine
CID 103701865
2-[[(5-ethyl-1,3-thiazol-2-yl)methylamino]methyl]benzonitrile
CID 113338467
1-(4-bromo-3-fluorophenyl)-N-[(5-ethyl-1,3-thiazol-2-yl)methyl]methanamine
CID 103773737
2-(butylaminomethyl)-4-chlorophenol;hydrochloride
CID 134107366

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[[(5-ethyl-1,3-thiazol-2-yl)methylamino]methyl]phenol?
The IUPAC name of 4-chloro-2-[[(5-ethyl-1,3-thiazol-2-yl)methylamino]methyl]phenol (CID 103701993) is 4-chloro-2-[[(5-ethyl-1,3-thiazol-2-yl)methylamino]methyl]phenol.
What is the SMILES notation for 4-chloro-2-[[(5-ethyl-1,3-thiazol-2-yl)methylamino]methyl]phenol?
The canonical SMILES for 4-chloro-2-[[(5-ethyl-1,3-thiazol-2-yl)methylamino]methyl]phenol is CCc1cnc(CNCc2cc(Cl)ccc2O)s1.
What is the InChIKey of 4-chloro-2-[[(5-ethyl-1,3-thiazol-2-yl)methylamino]methyl]phenol?
The InChIKey is OVIQFKHHVXGXCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2OS/c1-2-11-7-16-13(18-11)8-15-6-9-5-10(14)3-4-12(9)17/h3-5,7,15,17H,2,6,8H2,1H3.
What are the key properties of 4-chloro-2-[[(5-ethyl-1,3-thiazol-2-yl)methylamino]methyl]phenol?
4-chloro-2-[[(5-ethyl-1,3-thiazol-2-yl)methylamino]methyl]phenol has a molecular weight of 282.80 g/mol, XLogP of 3.35, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[[(5-ethyl-1,3-thiazol-2-yl)methylamino]methyl]phenol is sourced from PubChem (CID 103701993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).