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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Related Compounds

2-[1-(4-bromophenyl)ethylamino]-2-ethylpropane-1,3-diol
CID 113354722
2-ethyl-2-[1-(4-fluorophenyl)ethylamino]propane-1,3-diol
CID 103935636
2-ethyl-2-[1-(2-fluoro-4-methoxyphenyl)ethylamino]propane-1,3-diol
CID 103935667
3-[1-(2-hydroxyphenyl)ethylamino]-2-methylpropane-1,2-diol
CID 66171279
2-[[(1R)-1-(2-hydroxyphenyl)ethyl]amino]propane-1,3-diol
CID 96979742
2-[1-(2,4-dichloro-5-fluorophenyl)ethylamino]-2-ethylpropane-1,3-diol
CID 103935669
2-[1-(4-chloro-3-fluorophenyl)ethylamino]-2-ethylpropane-1,3-diol
CID 103935786
2-ethyl-2-[1-(2-methylpyrazol-3-yl)ethylamino]propane-1,3-diol
CID 107093949
2-[1-(3-bromofuran-2-yl)ethylamino]-2-ethylpropane-1,3-diol
CID 115927552
2-[1-[2-(diethylamino)ethylamino]ethyl]phenol
CID 43194012
5-[1-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]ethyl]furan-2-carboxylic acid
CID 107866396
2-ethyl-2-[1-(7-methoxy-1-benzofuran-2-yl)ethylamino]propane-1,3-diol
CID 103935727

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).