1-[bis(2-hydroxyethyl)amino]ethane-1,1,2-triol

C6H15NO5 — CID 154094541

IUPAC1-[bis(2-hydroxyethyl)amino]ethane-1,1,2-triol
SMILESOCCN(CCO)C(O)(O)CO
InChIInChI=1S/C6H15NO5/c8-3-1-7(2-4-9)6(11,12)5-10/h8-12H,1-5H2
InChIKeyKZVRKLHUCDDBAQ-UHFFFAOYSA-N
MW181.19 g/mol
LogP-3.10
Rot. Bonds6

About 1-[bis(2-hydroxyethyl)amino]ethane-1,1,2-triol

1-[bis(2-hydroxyethyl)amino]ethane-1,1,2-triol (PubChem CID 154094541) has the molecular formula C6H15NO5 and a molecular weight of 181.19 g/mol. Its IUPAC name is 1-[bis(2-hydroxyethyl)amino]ethane-1,1,2-triol.

Molecular Properties

Compound Name1-[bis(2-hydroxyethyl)amino]ethane-1,1,2-triol
PubChem CID154094541
Molecular FormulaC6H15NO5
Molecular Weight181.19 g/mol
Exact Mass181.10
IUPAC Name1-[bis(2-hydroxyethyl)amino]ethane-1,1,2-triol
SMILESOCCN(CCO)C(O)(O)CO
InChIInChI=1S/C6H15NO5/c8-3-1-7(2-4-9)6(11,12)5-10/h8-12H,1-5H2
InChIKeyKZVRKLHUCDDBAQ-UHFFFAOYSA-N
XLogP-3.10
TPSA104.39 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.19
LogP ≤ 5-3.10
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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 1-[bis(2-hydroxyethyl)amino]ethane-1,1,2-triol?
The IUPAC name of 1-[bis(2-hydroxyethyl)amino]ethane-1,1,2-triol (CID 154094541) is 1-[bis(2-hydroxyethyl)amino]ethane-1,1,2-triol.
What is the SMILES notation for 1-[bis(2-hydroxyethyl)amino]ethane-1,1,2-triol?
The canonical SMILES for 1-[bis(2-hydroxyethyl)amino]ethane-1,1,2-triol is OCCN(CCO)C(O)(O)CO.
What is the InChIKey of 1-[bis(2-hydroxyethyl)amino]ethane-1,1,2-triol?
The InChIKey is KZVRKLHUCDDBAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H15NO5/c8-3-1-7(2-4-9)6(11,12)5-10/h8-12H,1-5H2.
What are the key properties of 1-[bis(2-hydroxyethyl)amino]ethane-1,1,2-triol?
1-[bis(2-hydroxyethyl)amino]ethane-1,1,2-triol has a molecular weight of 181.19 g/mol, XLogP of -3.10, 6 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[bis(2-hydroxyethyl)amino]ethane-1,1,2-triol is sourced from PubChem (CID 154094541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).