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

C13H16N2OS — CID 112554922

IUPAC2-methyl-6-[[2-(1,3-thiazol-4-yl)ethylamino]methyl]phenol
SMILESCc1cccc(CNCCc2cscn2)c1O
InChIInChI=1S/C13H16N2OS/c1-10-3-2-4-11(13(10)16)7-14-6-5-12-8-17-9-15-12/h2-4,8-9,14,16H,5-7H2,1H3
InChIKeyVQNIEWDOHMNYJL-UHFFFAOYSA-N
MW248.35 g/mol
LogP2.49
Rot. Bonds5

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

2-methyl-6-[[2-(1,3-thiazol-4-yl)ethylamino]methyl]phenol (PubChem CID 112554922) has the molecular formula C13H16N2OS and a molecular weight of 248.35 g/mol. Its IUPAC name is 2-methyl-6-[[2-(1,3-thiazol-4-yl)ethylamino]methyl]phenol.

Molecular Properties

Compound Name2-methyl-6-[[2-(1,3-thiazol-4-yl)ethylamino]methyl]phenol
PubChem CID112554922
Molecular FormulaC13H16N2OS
Molecular Weight248.35 g/mol
Exact Mass248.10
IUPAC Name2-methyl-6-[[2-(1,3-thiazol-4-yl)ethylamino]methyl]phenol
SMILESCc1cccc(CNCCc2cscn2)c1O
InChIInChI=1S/C13H16N2OS/c1-10-3-2-4-11(13(10)16)7-14-6-5-12-8-17-9-15-12/h2-4,8-9,14,16H,5-7H2,1H3
InChIKeyVQNIEWDOHMNYJL-UHFFFAOYSA-N
XLogP2.49
TPSA45.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.35
LogP ≤ 52.49
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-methyl-6-[[2-(1,3-thiazol-4-yl)ethylamino]methyl]phenol?
The IUPAC name of 2-methyl-6-[[2-(1,3-thiazol-4-yl)ethylamino]methyl]phenol (CID 112554922) is 2-methyl-6-[[2-(1,3-thiazol-4-yl)ethylamino]methyl]phenol.
What is the SMILES notation for 2-methyl-6-[[2-(1,3-thiazol-4-yl)ethylamino]methyl]phenol?
The canonical SMILES for 2-methyl-6-[[2-(1,3-thiazol-4-yl)ethylamino]methyl]phenol is Cc1cccc(CNCCc2cscn2)c1O.
What is the InChIKey of 2-methyl-6-[[2-(1,3-thiazol-4-yl)ethylamino]methyl]phenol?
The InChIKey is VQNIEWDOHMNYJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2OS/c1-10-3-2-4-11(13(10)16)7-14-6-5-12-8-17-9-15-12/h2-4,8-9,14,16H,5-7H2,1H3.
What are the key properties of 2-methyl-6-[[2-(1,3-thiazol-4-yl)ethylamino]methyl]phenol?
2-methyl-6-[[2-(1,3-thiazol-4-yl)ethylamino]methyl]phenol has a molecular weight of 248.35 g/mol, XLogP of 2.49, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-[[2-(1,3-thiazol-4-yl)ethylamino]methyl]phenol is sourced from PubChem (CID 112554922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).