2-ethyl-2-[1-(2-hydroxyphenyl)ethylamino]propane-1,3-diol

C13H21NO3 — CID 113383908

IUPAC2-ethyl-2-[1-(2-hydroxyphenyl)ethylamino]propane-1,3-diol
SMILESCCC(CO)(CO)NC(C)c1ccccc1O
InChIInChI=1S/C13H21NO3/c1-3-13(8-15,9-16)14-10(2)11-6-4-5-7-12(11)17/h4-7,10,14-17H,3,8-9H2,1-2H3
InChIKeyZAKZDZWALMDUPC-UHFFFAOYSA-N
MW239.31 g/mol
LogP1.18
Rot. Bonds6

About 2-ethyl-2-[1-(2-hydroxyphenyl)ethylamino]propane-1,3-diol

2-ethyl-2-[1-(2-hydroxyphenyl)ethylamino]propane-1,3-diol (PubChem CID 113383908) has the molecular formula C13H21NO3 and a molecular weight of 239.31 g/mol. Its IUPAC name is 2-ethyl-2-[1-(2-hydroxyphenyl)ethylamino]propane-1,3-diol.

Molecular Properties

Compound Name2-ethyl-2-[1-(2-hydroxyphenyl)ethylamino]propane-1,3-diol
PubChem CID113383908
Molecular FormulaC13H21NO3
Molecular Weight239.31 g/mol
Exact Mass239.15
IUPAC Name2-ethyl-2-[1-(2-hydroxyphenyl)ethylamino]propane-1,3-diol
SMILESCCC(CO)(CO)NC(C)c1ccccc1O
InChIInChI=1S/C13H21NO3/c1-3-13(8-15,9-16)14-10(2)11-6-4-5-7-12(11)17/h4-7,10,14-17H,3,8-9H2,1-2H3
InChIKeyZAKZDZWALMDUPC-UHFFFAOYSA-N
XLogP1.18
TPSA72.72 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.31
LogP ≤ 51.18
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-ethyl-2-[1-(2-hydroxyphenyl)ethylamino]propane-1,3-diol?
The IUPAC name of 2-ethyl-2-[1-(2-hydroxyphenyl)ethylamino]propane-1,3-diol (CID 113383908) is 2-ethyl-2-[1-(2-hydroxyphenyl)ethylamino]propane-1,3-diol.
What is the SMILES notation for 2-ethyl-2-[1-(2-hydroxyphenyl)ethylamino]propane-1,3-diol?
The canonical SMILES for 2-ethyl-2-[1-(2-hydroxyphenyl)ethylamino]propane-1,3-diol is CCC(CO)(CO)NC(C)c1ccccc1O.
What is the InChIKey of 2-ethyl-2-[1-(2-hydroxyphenyl)ethylamino]propane-1,3-diol?
The InChIKey is ZAKZDZWALMDUPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO3/c1-3-13(8-15,9-16)14-10(2)11-6-4-5-7-12(11)17/h4-7,10,14-17H,3,8-9H2,1-2H3.
What are the key properties of 2-ethyl-2-[1-(2-hydroxyphenyl)ethylamino]propane-1,3-diol?
2-ethyl-2-[1-(2-hydroxyphenyl)ethylamino]propane-1,3-diol has a molecular weight of 239.31 g/mol, XLogP of 1.18, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-[1-(2-hydroxyphenyl)ethylamino]propane-1,3-diol is sourced from PubChem (CID 113383908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).