2-(dimethylamino)propane-1,2,3-triol

C5H13NO3 — CID 118030741

IUPAC2-(dimethylamino)propane-1,2,3-triol
SMILESCN(C)C(O)(CO)CO
InChIInChI=1S/C5H13NO3/c1-6(2)5(9,3-7)4-8/h7-9H,3-4H2,1-2H3
InChIKeyRUACAOZGGCVRDO-UHFFFAOYSA-N
MW135.16 g/mol
LogP-1.78
Rot. Bonds3

About 2-(dimethylamino)propane-1,2,3-triol

2-(dimethylamino)propane-1,2,3-triol (PubChem CID 118030741) has the molecular formula C5H13NO3 and a molecular weight of 135.16 g/mol. Its IUPAC name is 2-(dimethylamino)propane-1,2,3-triol.

Molecular Properties

Compound Name2-(dimethylamino)propane-1,2,3-triol
PubChem CID118030741
Molecular FormulaC5H13NO3
Molecular Weight135.16 g/mol
Exact Mass135.09
IUPAC Name2-(dimethylamino)propane-1,2,3-triol
SMILESCN(C)C(O)(CO)CO
InChIInChI=1S/C5H13NO3/c1-6(2)5(9,3-7)4-8/h7-9H,3-4H2,1-2H3
InChIKeyRUACAOZGGCVRDO-UHFFFAOYSA-N
XLogP-1.78
TPSA63.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500135.16
LogP ≤ 5-1.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-(dimethylamino)propane-1,2,3-triol?
The IUPAC name of 2-(dimethylamino)propane-1,2,3-triol (CID 118030741) is 2-(dimethylamino)propane-1,2,3-triol.
What is the SMILES notation for 2-(dimethylamino)propane-1,2,3-triol?
The canonical SMILES for 2-(dimethylamino)propane-1,2,3-triol is CN(C)C(O)(CO)CO.
What is the InChIKey of 2-(dimethylamino)propane-1,2,3-triol?
The InChIKey is RUACAOZGGCVRDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H13NO3/c1-6(2)5(9,3-7)4-8/h7-9H,3-4H2,1-2H3.
What are the key properties of 2-(dimethylamino)propane-1,2,3-triol?
2-(dimethylamino)propane-1,2,3-triol has a molecular weight of 135.16 g/mol, XLogP of -1.78, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)propane-1,2,3-triol is sourced from PubChem (CID 118030741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).