1-amino-2-ethylpropane-1,2,3-triol

C5H13NO3 — CID 118051862

IUPAC1-amino-2-ethylpropane-1,2,3-triol
SMILESCCC(O)(CO)C(N)O
InChIInChI=1S/C5H13NO3/c1-2-5(9,3-7)4(6)8/h4,7-9H,2-3,6H2,1H3
InChIKeyHZUMOSICJVKWMP-UHFFFAOYSA-N
MW135.16 g/mol
LogP-1.60
Rot. Bonds3

About 1-amino-2-ethylpropane-1,2,3-triol

1-amino-2-ethylpropane-1,2,3-triol (PubChem CID 118051862) has the molecular formula C5H13NO3 and a molecular weight of 135.16 g/mol. Its IUPAC name is 1-amino-2-ethylpropane-1,2,3-triol.

Molecular Properties

Compound Name1-amino-2-ethylpropane-1,2,3-triol
PubChem CID118051862
Molecular FormulaC5H13NO3
Molecular Weight135.16 g/mol
Exact Mass135.09
IUPAC Name1-amino-2-ethylpropane-1,2,3-triol
SMILESCCC(O)(CO)C(N)O
InChIInChI=1S/C5H13NO3/c1-2-5(9,3-7)4(6)8/h4,7-9H,2-3,6H2,1H3
InChIKeyHZUMOSICJVKWMP-UHFFFAOYSA-N
XLogP-1.60
TPSA86.71 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500135.16
LogP ≤ 5-1.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethane;2-ethyl-3-methylbutane-1,2-diol
CID 143778282
2-ethylpentane-1,2,3,4,5-pentol
CID 118685855
2-ethylbutane-1,2,3-triol;tris(2-methylprop-2-enoic acid)
CID 173331199
1-aminopropane-1,2,2-triol
CID 89487611
[3,4-dihydroxy-4-(hydroxymethyl)-2-oxohexyl] dihydrogen phosphate;methane
CID 157472776
2-aminopentane-1,2,3-triol
CID 118484308
tris(propane-1,1,1-triol);bis(propane-1,2,3-triol)
CID 173016399
(2S)-2-amino-3-methylbutane-1,3-diol
CID 15780959
2-methyl-1-phosphanylpropane-1,2-diol;bis(2-methylpropane-1,2-diol)
CID 89183868
3-aminopentane-1,1,1,2,2-pentol
CID 90384532
2-aminoethane-1,1,1,2-tetrol;hydrochloride
CID 173410323
1,2-diaminoethane-1,1,2-triol
CID 19983644

Frequently Asked Questions

What is the IUPAC name of 1-amino-2-ethylpropane-1,2,3-triol?
The IUPAC name of 1-amino-2-ethylpropane-1,2,3-triol (CID 118051862) is 1-amino-2-ethylpropane-1,2,3-triol.
What is the SMILES notation for 1-amino-2-ethylpropane-1,2,3-triol?
The canonical SMILES for 1-amino-2-ethylpropane-1,2,3-triol is CCC(O)(CO)C(N)O.
What is the InChIKey of 1-amino-2-ethylpropane-1,2,3-triol?
The InChIKey is HZUMOSICJVKWMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H13NO3/c1-2-5(9,3-7)4(6)8/h4,7-9H,2-3,6H2,1H3.
What are the key properties of 1-amino-2-ethylpropane-1,2,3-triol?
1-amino-2-ethylpropane-1,2,3-triol has a molecular weight of 135.16 g/mol, XLogP of -1.60, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-2-ethylpropane-1,2,3-triol is sourced from PubChem (CID 118051862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).