2,3,4-tris(methylaminomethyl)phenol

C12H21N3O — CID 70459249

IUPAC2,3,4-tris(methylaminomethyl)phenol
SMILESCNCc1ccc(O)c(CNC)c1CNC
InChIInChI=1S/C12H21N3O/c1-13-6-9-4-5-12(16)11(8-15-3)10(9)7-14-2/h4-5,13-16H,6-8H2,1-3H3
InChIKeyNAEJSJSCIWGABP-UHFFFAOYSA-N
MW223.32 g/mol
LogP0.55
Rot. Bonds6

About 2,3,4-tris(methylaminomethyl)phenol

2,3,4-tris(methylaminomethyl)phenol (PubChem CID 70459249) has the molecular formula C12H21N3O and a molecular weight of 223.32 g/mol. Its IUPAC name is 2,3,4-tris(methylaminomethyl)phenol.

Molecular Properties

Compound Name2,3,4-tris(methylaminomethyl)phenol
PubChem CID70459249
Molecular FormulaC12H21N3O
Molecular Weight223.32 g/mol
Exact Mass223.17
IUPAC Name2,3,4-tris(methylaminomethyl)phenol
SMILESCNCc1ccc(O)c(CNC)c1CNC
InChIInChI=1S/C12H21N3O/c1-13-6-9-4-5-12(16)11(8-15-3)10(9)7-14-2/h4-5,13-16H,6-8H2,1-3H3
InChIKeyNAEJSJSCIWGABP-UHFFFAOYSA-N
XLogP0.55
TPSA56.32 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.32
LogP ≤ 50.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3,4-tris(methylaminomethyl)phenol?
The IUPAC name of 2,3,4-tris(methylaminomethyl)phenol (CID 70459249) is 2,3,4-tris(methylaminomethyl)phenol.
What is the SMILES notation for 2,3,4-tris(methylaminomethyl)phenol?
The canonical SMILES for 2,3,4-tris(methylaminomethyl)phenol is CNCc1ccc(O)c(CNC)c1CNC.
What is the InChIKey of 2,3,4-tris(methylaminomethyl)phenol?
The InChIKey is NAEJSJSCIWGABP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O/c1-13-6-9-4-5-12(16)11(8-15-3)10(9)7-14-2/h4-5,13-16H,6-8H2,1-3H3.
What are the key properties of 2,3,4-tris(methylaminomethyl)phenol?
2,3,4-tris(methylaminomethyl)phenol has a molecular weight of 223.32 g/mol, XLogP of 0.55, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4-tris(methylaminomethyl)phenol is sourced from PubChem (CID 70459249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).