2-[1,1-dihydroxypropyl(hydroxymethyl)amino]-2-(hydroxymethyl)propane-1,3-diol

C8H19NO6 — CID 169065731

IUPAC2-[1,1-dihydroxypropyl(hydroxymethyl)amino]-2-(hydroxymethyl)propane-1,3-diol
SMILESCCC(O)(O)N(CO)C(CO)(CO)CO
InChIInChI=1S/C8H19NO6/c1-2-8(14,15)9(6-13)7(3-10,4-11)5-12/h10-15H,2-6H2,1H3
InChIKeyRYRYPTSGXUXCCQ-UHFFFAOYSA-N
MW225.24 g/mol
LogP-3.00
Rot. Bonds7

About 2-[1,1-dihydroxypropyl(hydroxymethyl)amino]-2-(hydroxymethyl)propane-1,3-diol

2-[1,1-dihydroxypropyl(hydroxymethyl)amino]-2-(hydroxymethyl)propane-1,3-diol (PubChem CID 169065731) has the molecular formula C8H19NO6 and a molecular weight of 225.24 g/mol. Its IUPAC name is 2-[1,1-dihydroxypropyl(hydroxymethyl)amino]-2-(hydroxymethyl)propane-1,3-diol.

Molecular Properties

Compound Name2-[1,1-dihydroxypropyl(hydroxymethyl)amino]-2-(hydroxymethyl)propane-1,3-diol
PubChem CID169065731
Molecular FormulaC8H19NO6
Molecular Weight225.24 g/mol
Exact Mass225.12
IUPAC Name2-[1,1-dihydroxypropyl(hydroxymethyl)amino]-2-(hydroxymethyl)propane-1,3-diol
SMILESCCC(O)(O)N(CO)C(CO)(CO)CO
InChIInChI=1S/C8H19NO6/c1-2-8(14,15)9(6-13)7(3-10,4-11)5-12/h10-15H,2-6H2,1H3
InChIKeyRYRYPTSGXUXCCQ-UHFFFAOYSA-N
XLogP-3.00
TPSA124.62 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500225.24
LogP ≤ 5-3.00
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1,1-dihydroxypropyl(hydroxymethyl)amino]-2-(hydroxymethyl)propane-1,3-diol?
The IUPAC name of 2-[1,1-dihydroxypropyl(hydroxymethyl)amino]-2-(hydroxymethyl)propane-1,3-diol (CID 169065731) is 2-[1,1-dihydroxypropyl(hydroxymethyl)amino]-2-(hydroxymethyl)propane-1,3-diol.
What is the SMILES notation for 2-[1,1-dihydroxypropyl(hydroxymethyl)amino]-2-(hydroxymethyl)propane-1,3-diol?
The canonical SMILES for 2-[1,1-dihydroxypropyl(hydroxymethyl)amino]-2-(hydroxymethyl)propane-1,3-diol is CCC(O)(O)N(CO)C(CO)(CO)CO.
What is the InChIKey of 2-[1,1-dihydroxypropyl(hydroxymethyl)amino]-2-(hydroxymethyl)propane-1,3-diol?
The InChIKey is RYRYPTSGXUXCCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H19NO6/c1-2-8(14,15)9(6-13)7(3-10,4-11)5-12/h10-15H,2-6H2,1H3.
What are the key properties of 2-[1,1-dihydroxypropyl(hydroxymethyl)amino]-2-(hydroxymethyl)propane-1,3-diol?
2-[1,1-dihydroxypropyl(hydroxymethyl)amino]-2-(hydroxymethyl)propane-1,3-diol has a molecular weight of 225.24 g/mol, XLogP of -3.00, 7 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1,1-dihydroxypropyl(hydroxymethyl)amino]-2-(hydroxymethyl)propane-1,3-diol is sourced from PubChem (CID 169065731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).