2,4,6-tris(diethylaminomethyl)phenol

C21H39N3O — CID 18544187

IUPAC2,4,6-tris(diethylaminomethyl)phenol
SMILESCCN(CC)Cc1cc(CN(CC)CC)c(O)c(CN(CC)CC)c1
InChIInChI=1S/C21H39N3O/c1-7-22(8-2)15-18-13-19(16-23(9-3)10-4)21(25)20(14-18)17-24(11-5)12-6/h13-14,25H,7-12,15-17H2,1-6H3
InChIKeyWIIVKNLYINAMDA-UHFFFAOYSA-N
MW349.56 g/mol
LogP3.92
Rot. Bonds12

About 2,4,6-tris(diethylaminomethyl)phenol

2,4,6-tris(diethylaminomethyl)phenol (PubChem CID 18544187) has the molecular formula C21H39N3O and a molecular weight of 349.56 g/mol. Its IUPAC name is 2,4,6-tris(diethylaminomethyl)phenol.

Molecular Properties

Compound Name2,4,6-tris(diethylaminomethyl)phenol
PubChem CID18544187
Molecular FormulaC21H39N3O
Molecular Weight349.56 g/mol
Exact Mass349.31
IUPAC Name2,4,6-tris(diethylaminomethyl)phenol
SMILESCCN(CC)Cc1cc(CN(CC)CC)c(O)c(CN(CC)CC)c1
InChIInChI=1S/C21H39N3O/c1-7-22(8-2)15-18-13-19(16-23(9-3)10-4)21(25)20(14-18)17-24(11-5)12-6/h13-14,25H,7-12,15-17H2,1-6H3
InChIKeyWIIVKNLYINAMDA-UHFFFAOYSA-N
XLogP3.92
TPSA29.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.56
LogP ≤ 53.92
H-Bond Donors ≤ 51
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 2,4,6-tris(diethylaminomethyl)phenol?
The IUPAC name of 2,4,6-tris(diethylaminomethyl)phenol (CID 18544187) is 2,4,6-tris(diethylaminomethyl)phenol.
What is the SMILES notation for 2,4,6-tris(diethylaminomethyl)phenol?
The canonical SMILES for 2,4,6-tris(diethylaminomethyl)phenol is CCN(CC)Cc1cc(CN(CC)CC)c(O)c(CN(CC)CC)c1.
What is the InChIKey of 2,4,6-tris(diethylaminomethyl)phenol?
The InChIKey is WIIVKNLYINAMDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H39N3O/c1-7-22(8-2)15-18-13-19(16-23(9-3)10-4)21(25)20(14-18)17-24(11-5)12-6/h13-14,25H,7-12,15-17H2,1-6H3.
What are the key properties of 2,4,6-tris(diethylaminomethyl)phenol?
2,4,6-tris(diethylaminomethyl)phenol has a molecular weight of 349.56 g/mol, XLogP of 3.92, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,6-tris(diethylaminomethyl)phenol is sourced from PubChem (CID 18544187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).