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

C12H13ClN2OS — CID 112554405

IUPAC2-chloro-6-[[2-(1,3-thiazol-2-yl)ethylamino]methyl]phenol
SMILESOc1c(Cl)cccc1CNCCc1nccs1
InChIInChI=1S/C12H13ClN2OS/c13-10-3-1-2-9(12(10)16)8-14-5-4-11-15-6-7-17-11/h1-3,6-7,14,16H,4-5,8H2
InChIKeyYTASLNMNTAWPSO-UHFFFAOYSA-N
MW268.77 g/mol
LogP2.83
Rot. Bonds5

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

2-chloro-6-[[2-(1,3-thiazol-2-yl)ethylamino]methyl]phenol (PubChem CID 112554405) has the molecular formula C12H13ClN2OS and a molecular weight of 268.77 g/mol. Its IUPAC name is 2-chloro-6-[[2-(1,3-thiazol-2-yl)ethylamino]methyl]phenol.

Molecular Properties

Compound Name2-chloro-6-[[2-(1,3-thiazol-2-yl)ethylamino]methyl]phenol
PubChem CID112554405
Molecular FormulaC12H13ClN2OS
Molecular Weight268.77 g/mol
Exact Mass268.04
IUPAC Name2-chloro-6-[[2-(1,3-thiazol-2-yl)ethylamino]methyl]phenol
SMILESOc1c(Cl)cccc1CNCCc1nccs1
InChIInChI=1S/C12H13ClN2OS/c13-10-3-1-2-9(12(10)16)8-14-5-4-11-15-6-7-17-11/h1-3,6-7,14,16H,4-5,8H2
InChIKeyYTASLNMNTAWPSO-UHFFFAOYSA-N
XLogP2.83
TPSA45.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.77
LogP ≤ 52.83
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

3-[[2-(1,3-thiazol-2-yl)ethylamino]methyl]benzene-1,2-diol
CID 63242570
4-[[2-(1,3-thiazol-2-yl)ethylamino]methyl]benzene-1,2,3-triol
CID 107730832
2-chloro-6-[[2-(1H-1,2,4-triazol-5-yl)ethylamino]methyl]phenol
CID 112568744
N-(isoquinolin-5-ylmethyl)-2-(1,3-thiazol-2-yl)ethanamine
CID 63242304
2-chloro-6-[[2-(3,5-difluorophenyl)ethylamino]methyl]phenol
CID 115905940
N-[(3-ethoxy-2-methoxyphenyl)methyl]-2-(1,3-thiazol-2-yl)ethanamine
CID 62196174
2-[(1,3-thiazol-2-ylmethylamino)methyl]phenol
CID 61284615
N-(1,2,3,4-tetrahydroquinolin-8-ylmethyl)-2-(1,3-thiazol-2-yl)ethanamine
CID 80649711
N-[(2-chloro-5-nitrophenyl)methyl]-2-(1,3-thiazol-2-yl)ethanamine
CID 62316932
N-[[3-chloro-2-(1,3-thiazol-2-ylmethoxy)phenyl]methyl]ethanamine
CID 112609256
2,6-dimethyl-4-[[2-(1,3-thiazol-2-yl)ethylamino]methyl]phenol
CID 55175219
N-[[3-chloro-2-(1,3-thiazol-2-ylmethoxy)phenyl]methyl]-2-methoxyethanamine
CID 115954891

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-[[2-(1,3-thiazol-2-yl)ethylamino]methyl]phenol?
The IUPAC name of 2-chloro-6-[[2-(1,3-thiazol-2-yl)ethylamino]methyl]phenol (CID 112554405) is 2-chloro-6-[[2-(1,3-thiazol-2-yl)ethylamino]methyl]phenol.
What is the SMILES notation for 2-chloro-6-[[2-(1,3-thiazol-2-yl)ethylamino]methyl]phenol?
The canonical SMILES for 2-chloro-6-[[2-(1,3-thiazol-2-yl)ethylamino]methyl]phenol is Oc1c(Cl)cccc1CNCCc1nccs1.
What is the InChIKey of 2-chloro-6-[[2-(1,3-thiazol-2-yl)ethylamino]methyl]phenol?
The InChIKey is YTASLNMNTAWPSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2OS/c13-10-3-1-2-9(12(10)16)8-14-5-4-11-15-6-7-17-11/h1-3,6-7,14,16H,4-5,8H2.
What are the key properties of 2-chloro-6-[[2-(1,3-thiazol-2-yl)ethylamino]methyl]phenol?
2-chloro-6-[[2-(1,3-thiazol-2-yl)ethylamino]methyl]phenol has a molecular weight of 268.77 g/mol, XLogP of 2.83, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-[[2-(1,3-thiazol-2-yl)ethylamino]methyl]phenol is sourced from PubChem (CID 112554405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).