1-(2,4-diaminophenoxy)ethanol;phenol;dihydrochloride

C14H20Cl2N2O3 — CID 67853727

IUPAC1-(2,4-diaminophenoxy)ethanol;phenol;dihydrochloride
SMILESCC(O)Oc1ccc(N)cc1N.Cl.Cl.Oc1ccccc1
InChIInChI=1S/C8H12N2O2.C6H6O.2ClH/c1-5(11)12-8-3-2-6(9)4-7(8)10;7-6-4-2-1-3-5-6;;/h2-5,11H,9-10H2,1H3;1-5,7H;2*1H
InChIKeyIRHLJEIFSKXAPJ-UHFFFAOYSA-N
MW335.23 g/mol
LogP2.80
Rot. Bonds2

About 1-(2,4-diaminophenoxy)ethanol;phenol;dihydrochloride

1-(2,4-diaminophenoxy)ethanol;phenol;dihydrochloride (PubChem CID 67853727) has the molecular formula C14H20Cl2N2O3 and a molecular weight of 335.23 g/mol. Its IUPAC name is 1-(2,4-diaminophenoxy)ethanol;phenol;dihydrochloride.

Molecular Properties

Compound Name1-(2,4-diaminophenoxy)ethanol;phenol;dihydrochloride
PubChem CID67853727
Molecular FormulaC14H20Cl2N2O3
Molecular Weight335.23 g/mol
Exact Mass334.09
IUPAC Name1-(2,4-diaminophenoxy)ethanol;phenol;dihydrochloride
SMILESCC(O)Oc1ccc(N)cc1N.Cl.Cl.Oc1ccccc1
InChIInChI=1S/C8H12N2O2.C6H6O.2ClH/c1-5(11)12-8-3-2-6(9)4-7(8)10;7-6-4-2-1-3-5-6;;/h2-5,11H,9-10H2,1H3;1-5,7H;2*1H
InChIKeyIRHLJEIFSKXAPJ-UHFFFAOYSA-N
XLogP2.80
TPSA101.73 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.23
LogP ≤ 52.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2,4-diaminophenoxy)ethanol;phenol;dihydrochloride?
The IUPAC name of 1-(2,4-diaminophenoxy)ethanol;phenol;dihydrochloride (CID 67853727) is 1-(2,4-diaminophenoxy)ethanol;phenol;dihydrochloride.
What is the SMILES notation for 1-(2,4-diaminophenoxy)ethanol;phenol;dihydrochloride?
The canonical SMILES for 1-(2,4-diaminophenoxy)ethanol;phenol;dihydrochloride is CC(O)Oc1ccc(N)cc1N.Cl.Cl.Oc1ccccc1.
What is the InChIKey of 1-(2,4-diaminophenoxy)ethanol;phenol;dihydrochloride?
The InChIKey is IRHLJEIFSKXAPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O2.C6H6O.2ClH/c1-5(11)12-8-3-2-6(9)4-7(8)10;7-6-4-2-1-3-5-6;;/h2-5,11H,9-10H2,1H3;1-5,7H;2*1H.
What are the key properties of 1-(2,4-diaminophenoxy)ethanol;phenol;dihydrochloride?
1-(2,4-diaminophenoxy)ethanol;phenol;dihydrochloride has a molecular weight of 335.23 g/mol, XLogP of 2.80, 2 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-diaminophenoxy)ethanol;phenol;dihydrochloride is sourced from PubChem (CID 67853727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).