1-(1-hydroxyethylamino)ethanol;1-[3-[1-hydroxyethyl(propyl)amino]prop-2-enyl-propylamino]ethanol

C17H39N3O4 — CID 173209789

IUPAC1-(1-hydroxyethylamino)ethanol;1-[3-[1-hydroxyethyl(propyl)amino]prop-2-enyl-propylamino]ethanol
SMILESCC(O)NC(C)O.CCCN(C=CCN(CCC)C(C)O)C(C)O
InChIInChI=1S/C13H28N2O2.C4H11NO2/c1-5-8-14(12(3)16)10-7-11-15(9-6-2)13(4)17;1-3(6)5-4(2)7/h7,10,12-13,16-17H,5-6,8-9,11H2,1-4H3;3-7H,1-2H3
InChIKeyTXBBTEZBFNRVPC-UHFFFAOYSA-N
MW349.52 g/mol
LogP0.85
Rot. Bonds11

About 1-(1-hydroxyethylamino)ethanol;1-[3-[1-hydroxyethyl(propyl)amino]prop-2-enyl-propylamino]ethanol

1-(1-hydroxyethylamino)ethanol;1-[3-[1-hydroxyethyl(propyl)amino]prop-2-enyl-propylamino]ethanol (PubChem CID 173209789) has the molecular formula C17H39N3O4 and a molecular weight of 349.52 g/mol. Its IUPAC name is 1-(1-hydroxyethylamino)ethanol;1-[3-[1-hydroxyethyl(propyl)amino]prop-2-enyl-propylamino]ethanol.

Molecular Properties

Compound Name1-(1-hydroxyethylamino)ethanol;1-[3-[1-hydroxyethyl(propyl)amino]prop-2-enyl-propylamino]ethanol
PubChem CID173209789
Molecular FormulaC17H39N3O4
Molecular Weight349.52 g/mol
Exact Mass349.29
IUPAC Name1-(1-hydroxyethylamino)ethanol;1-[3-[1-hydroxyethyl(propyl)amino]prop-2-enyl-propylamino]ethanol
SMILESCC(O)NC(C)O.CCCN(C=CCN(CCC)C(C)O)C(C)O
InChIInChI=1S/C13H28N2O2.C4H11NO2/c1-5-8-14(12(3)16)10-7-11-15(9-6-2)13(4)17;1-3(6)5-4(2)7/h7,10,12-13,16-17H,5-6,8-9,11H2,1-4H3;3-7H,1-2H3
InChIKeyTXBBTEZBFNRVPC-UHFFFAOYSA-N
XLogP0.85
TPSA99.43 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.52
LogP ≤ 50.85
H-Bond Donors ≤ 55
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 1-(1-hydroxyethylamino)ethanol;1-[3-[1-hydroxyethyl(propyl)amino]prop-2-enyl-propylamino]ethanol?
The IUPAC name of 1-(1-hydroxyethylamino)ethanol;1-[3-[1-hydroxyethyl(propyl)amino]prop-2-enyl-propylamino]ethanol (CID 173209789) is 1-(1-hydroxyethylamino)ethanol;1-[3-[1-hydroxyethyl(propyl)amino]prop-2-enyl-propylamino]ethanol.
What is the SMILES notation for 1-(1-hydroxyethylamino)ethanol;1-[3-[1-hydroxyethyl(propyl)amino]prop-2-enyl-propylamino]ethanol?
The canonical SMILES for 1-(1-hydroxyethylamino)ethanol;1-[3-[1-hydroxyethyl(propyl)amino]prop-2-enyl-propylamino]ethanol is CC(O)NC(C)O.CCCN(C=CCN(CCC)C(C)O)C(C)O.
What is the InChIKey of 1-(1-hydroxyethylamino)ethanol;1-[3-[1-hydroxyethyl(propyl)amino]prop-2-enyl-propylamino]ethanol?
The InChIKey is TXBBTEZBFNRVPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28N2O2.C4H11NO2/c1-5-8-14(12(3)16)10-7-11-15(9-6-2)13(4)17;1-3(6)5-4(2)7/h7,10,12-13,16-17H,5-6,8-9,11H2,1-4H3;3-7H,1-2H3.
What are the key properties of 1-(1-hydroxyethylamino)ethanol;1-[3-[1-hydroxyethyl(propyl)amino]prop-2-enyl-propylamino]ethanol?
1-(1-hydroxyethylamino)ethanol;1-[3-[1-hydroxyethyl(propyl)amino]prop-2-enyl-propylamino]ethanol has a molecular weight of 349.52 g/mol, XLogP of 0.85, 11 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-hydroxyethylamino)ethanol;1-[3-[1-hydroxyethyl(propyl)amino]prop-2-enyl-propylamino]ethanol is sourced from PubChem (CID 173209789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).