bis(1-(2,4-diaminophenoxy)ethanol);trihydrochloride

C16H27Cl3N4O4 — CID 68566061

IUPACbis(1-(2,4-diaminophenoxy)ethanol);trihydrochloride
SMILESCC(O)Oc1ccc(N)cc1N.CC(O)Oc1ccc(N)cc1N.Cl.Cl.Cl
InChIInChI=1S/2C8H12N2O2.3ClH/c2*1-5(11)12-8-3-2-6(9)4-7(8)10;;;/h2*2-5,11H,9-10H2,1H3;3*1H
InChIKeyKGJOJFPDQMPSSM-UHFFFAOYSA-N
MW445.78 g/mol
LogP2.40
Rot. Bonds4

About bis(1-(2,4-diaminophenoxy)ethanol);trihydrochloride

bis(1-(2,4-diaminophenoxy)ethanol);trihydrochloride (PubChem CID 68566061) has the molecular formula C16H27Cl3N4O4 and a molecular weight of 445.78 g/mol. Its IUPAC name is bis(1-(2,4-diaminophenoxy)ethanol);trihydrochloride.

Molecular Properties

Compound Namebis(1-(2,4-diaminophenoxy)ethanol);trihydrochloride
PubChem CID68566061
Molecular FormulaC16H27Cl3N4O4
Molecular Weight445.78 g/mol
Exact Mass444.11
IUPAC Namebis(1-(2,4-diaminophenoxy)ethanol);trihydrochloride
SMILESCC(O)Oc1ccc(N)cc1N.CC(O)Oc1ccc(N)cc1N.Cl.Cl.Cl
InChIInChI=1S/2C8H12N2O2.3ClH/c2*1-5(11)12-8-3-2-6(9)4-7(8)10;;;/h2*2-5,11H,9-10H2,1H3;3*1H
InChIKeyKGJOJFPDQMPSSM-UHFFFAOYSA-N
XLogP2.40
TPSA163.00 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.78
LogP ≤ 52.40
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze bis(1-(2,4-diaminophenoxy)ethanol);trihydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(2,4-diaminophenoxy)ethanol;phenol;dihydrochloride
CID 67853727
2,3-bis(2,4-diaminophenoxy)propan-1-ol;tetrahydrochloride
CID 20510277
(2,4-diaminophenyl) propanoate
CID 89154714
4-[3-(2,4-diaminophenoxy)-2-methylpropoxy]benzene-1,3-diamine
CID 20551654
1-(2,4-diaminophenoxy)ethenol
CID 122504845
4-[(2,4-diaminophenoxy)-phenylmethoxy]benzene-1,3-diamine
CID 141165191
1-(2-amino-4-chloro-5-methylphenoxy)ethanol
CID 174561667
[3-(2,4-diaminophenoxy)-2-hydroxypropyl]-triethylazanium chloride
CID 141054171
[3-(2,4-diaminophenoxy)-2-hydroxypropyl]-triethylazanium bromide
CID 141054164
1-amino-3-(2,4-diaminophenoxy)propan-2-ol
CID 19835524
4-[(2,4-diaminophenoxy)methoxy]benzene-1,3-diamine
CID 15801088
azane;2-(2,4-diaminophenoxy)ethanol;dihydrochloride
CID 175517081

Frequently Asked Questions

What is the IUPAC name of bis(1-(2,4-diaminophenoxy)ethanol);trihydrochloride?
The IUPAC name of bis(1-(2,4-diaminophenoxy)ethanol);trihydrochloride (CID 68566061) is bis(1-(2,4-diaminophenoxy)ethanol);trihydrochloride.
What is the SMILES notation for bis(1-(2,4-diaminophenoxy)ethanol);trihydrochloride?
The canonical SMILES for bis(1-(2,4-diaminophenoxy)ethanol);trihydrochloride is CC(O)Oc1ccc(N)cc1N.CC(O)Oc1ccc(N)cc1N.Cl.Cl.Cl.
What is the InChIKey of bis(1-(2,4-diaminophenoxy)ethanol);trihydrochloride?
The InChIKey is KGJOJFPDQMPSSM-UHFFFAOYSA-N. The full InChI is InChI=1S/2C8H12N2O2.3ClH/c2*1-5(11)12-8-3-2-6(9)4-7(8)10;;;/h2*2-5,11H,9-10H2,1H3;3*1H.
What are the key properties of bis(1-(2,4-diaminophenoxy)ethanol);trihydrochloride?
bis(1-(2,4-diaminophenoxy)ethanol);trihydrochloride has a molecular weight of 445.78 g/mol, XLogP of 2.40, 4 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-(2,4-diaminophenoxy)ethanol);trihydrochloride is sourced from PubChem (CID 68566061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).