1-[1-hydroxyethyl(methyl)amino]ethanol;hydrate

C5H15NO3 — CID 173435253

IUPAC1-[1-hydroxyethyl(methyl)amino]ethanol;hydrate
SMILESCC(O)N(C)C(C)O.O
InChIInChI=1S/C5H13NO2.H2O/c1-4(7)6(3)5(2)8;/h4-5,7-8H,1-3H3;1H2
InChIKeyPDNHRCOHTYNYLT-UHFFFAOYSA-N
MW137.18 g/mol
LogP-1.23
Rot. Bonds2

About 1-[1-hydroxyethyl(methyl)amino]ethanol;hydrate

1-[1-hydroxyethyl(methyl)amino]ethanol;hydrate (PubChem CID 173435253) has the molecular formula C5H15NO3 and a molecular weight of 137.18 g/mol. Its IUPAC name is 1-[1-hydroxyethyl(methyl)amino]ethanol;hydrate.

Molecular Properties

Compound Name1-[1-hydroxyethyl(methyl)amino]ethanol;hydrate
PubChem CID173435253
Molecular FormulaC5H15NO3
Molecular Weight137.18 g/mol
Exact Mass137.11
IUPAC Name1-[1-hydroxyethyl(methyl)amino]ethanol;hydrate
SMILESCC(O)N(C)C(C)O.O
InChIInChI=1S/C5H13NO2.H2O/c1-4(7)6(3)5(2)8;/h4-5,7-8H,1-3H3;1H2
InChIKeyPDNHRCOHTYNYLT-UHFFFAOYSA-N
XLogP-1.23
TPSA75.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500137.18
LogP ≤ 5-1.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[1-hydroxyethyl(methyl)amino]ethanol;hydrate?
The IUPAC name of 1-[1-hydroxyethyl(methyl)amino]ethanol;hydrate (CID 173435253) is 1-[1-hydroxyethyl(methyl)amino]ethanol;hydrate.
What is the SMILES notation for 1-[1-hydroxyethyl(methyl)amino]ethanol;hydrate?
The canonical SMILES for 1-[1-hydroxyethyl(methyl)amino]ethanol;hydrate is CC(O)N(C)C(C)O.O.
What is the InChIKey of 1-[1-hydroxyethyl(methyl)amino]ethanol;hydrate?
The InChIKey is PDNHRCOHTYNYLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H13NO2.H2O/c1-4(7)6(3)5(2)8;/h4-5,7-8H,1-3H3;1H2.
What are the key properties of 1-[1-hydroxyethyl(methyl)amino]ethanol;hydrate?
1-[1-hydroxyethyl(methyl)amino]ethanol;hydrate has a molecular weight of 137.18 g/mol, XLogP of -1.23, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-hydroxyethyl(methyl)amino]ethanol;hydrate is sourced from PubChem (CID 173435253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).