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

C13H18N4O — CID 112554978

IUPAC2-methyl-6-[[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]methyl]phenol
SMILESCc1cccc(CNCCc2ncn(C)n2)c1O
InChIInChI=1S/C13H18N4O/c1-10-4-3-5-11(13(10)18)8-14-7-6-12-15-9-17(2)16-12/h3-5,9,14,18H,6-8H2,1-2H3
InChIKeyDBKMVDDOUJADFZ-UHFFFAOYSA-N
MW246.31 g/mol
LogP1.16
Rot. Bonds5

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

2-methyl-6-[[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]methyl]phenol (PubChem CID 112554978) has the molecular formula C13H18N4O and a molecular weight of 246.31 g/mol. Its IUPAC name is 2-methyl-6-[[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]methyl]phenol.

Molecular Properties

Compound Name2-methyl-6-[[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]methyl]phenol
PubChem CID112554978
Molecular FormulaC13H18N4O
Molecular Weight246.31 g/mol
Exact Mass246.15
IUPAC Name2-methyl-6-[[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]methyl]phenol
SMILESCc1cccc(CNCCc2ncn(C)n2)c1O
InChIInChI=1S/C13H18N4O/c1-10-4-3-5-11(13(10)18)8-14-7-6-12-15-9-17(2)16-12/h3-5,9,14,18H,6-8H2,1-2H3
InChIKeyDBKMVDDOUJADFZ-UHFFFAOYSA-N
XLogP1.16
TPSA62.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-methoxy-6-[[(1-methyl-1,2,4-triazol-3-yl)methylamino]methyl]phenol
CID 103884327
2-[[(1-methyl-1,2,4-triazol-3-yl)methylamino]methyl]phenol
CID 103884596
2-methyl-6-[[2-(1,3-thiazol-4-yl)ethylamino]methyl]phenol
CID 112554922
N-[(2-fluoro-5-methylphenyl)methyl]-2-(1-methyl-1,2,4-triazol-3-yl)ethanamine
CID 113254355
2-methyl-6-[[(1,3,5-trimethylpyrazol-4-yl)methylamino]methyl]phenol
CID 112554596
2-(butylaminomethyl)-6-methylphenol
CID 82669937
2-methyl-6-[(2-methylsulfanylethylamino)methyl]phenol
CID 112553913
3-[[2-(2-methylphenyl)ethylamino]methyl]benzene-1,2-diol
CID 79762957
2-methyl-6-[[3-(5-methyl-1H-pyrazol-4-yl)propylamino]methyl]phenol
CID 112554057
3-[(2-hydroxy-3-methylphenyl)methylamino]propanoic acid
CID 112606379
2-methyl-6-[[3-(4-methylpiperazin-1-yl)propylamino]methyl]phenol
CID 115924245
2-ethoxy-6-[[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]methyl]phenol
CID 63329108

Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-[[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]methyl]phenol?
The IUPAC name of 2-methyl-6-[[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]methyl]phenol (CID 112554978) is 2-methyl-6-[[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]methyl]phenol.
What is the SMILES notation for 2-methyl-6-[[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]methyl]phenol?
The canonical SMILES for 2-methyl-6-[[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]methyl]phenol is Cc1cccc(CNCCc2ncn(C)n2)c1O.
What is the InChIKey of 2-methyl-6-[[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]methyl]phenol?
The InChIKey is DBKMVDDOUJADFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O/c1-10-4-3-5-11(13(10)18)8-14-7-6-12-15-9-17(2)16-12/h3-5,9,14,18H,6-8H2,1-2H3.
What are the key properties of 2-methyl-6-[[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]methyl]phenol?
2-methyl-6-[[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]methyl]phenol has a molecular weight of 246.31 g/mol, XLogP of 1.16, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-[[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]methyl]phenol is sourced from PubChem (CID 112554978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).