1-[butyl(1-hydroxyethyl)amino]ethanol;formic acid

C9H21NO4 — CID 87203656

IUPAC1-[butyl(1-hydroxyethyl)amino]ethanol;formic acid
SMILESCCCCN(C(C)O)C(C)O.O=CO
InChIInChI=1S/C8H19NO2.CH2O2/c1-4-5-6-9(7(2)10)8(3)11;2-1-3/h7-8,10-11H,4-6H2,1-3H3;1H,(H,2,3)
InChIKeyLISFITKADZJXHS-UHFFFAOYSA-N
MW207.27 g/mol
LogP0.47
Rot. Bonds5

About 1-[butyl(1-hydroxyethyl)amino]ethanol;formic acid

1-[butyl(1-hydroxyethyl)amino]ethanol;formic acid (PubChem CID 87203656) has the molecular formula C9H21NO4 and a molecular weight of 207.27 g/mol. Its IUPAC name is 1-[butyl(1-hydroxyethyl)amino]ethanol;formic acid.

Molecular Properties

Compound Name1-[butyl(1-hydroxyethyl)amino]ethanol;formic acid
PubChem CID87203656
Molecular FormulaC9H21NO4
Molecular Weight207.27 g/mol
Exact Mass207.15
IUPAC Name1-[butyl(1-hydroxyethyl)amino]ethanol;formic acid
SMILESCCCCN(C(C)O)C(C)O.O=CO
InChIInChI=1S/C8H19NO2.CH2O2/c1-4-5-6-9(7(2)10)8(3)11;2-1-3/h7-8,10-11H,4-6H2,1-3H3;1H,(H,2,3)
InChIKeyLISFITKADZJXHS-UHFFFAOYSA-N
XLogP0.47
TPSA81.00 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.27
LogP ≤ 50.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[butyl(1-hydroxyethyl)amino]ethanol;carbonic acid
CID 173031520
CID 87308187
CID 87308187
1-[1-hydroxyethyl(octyl)amino]ethanol;phosphoric acid
CID 88660637
3-[bis(1-hydroxyethyl)amino]propan-1-ol
CID 57254428
N,N-di(propan-2-yl)butan-1-amine
CID 11062646
formic acid;N-methyl-N-propan-2-ylhexan-1-amine
CID 169177535
1-[2-hexadecoxyethyl(1-hydroxyethyl)amino]ethanol
CID 57295558
1-[4-aminobutyl(1-hydroxyethyl)amino]ethanol
CID 57194430
1-[3-ethoxypropyl(1-hydroxyethyl)amino]ethanol
CID 57226241
3-[bis(1-hydroxyethyl)amino]propane-1-sulfonic acid
CID 57223750
1-[5-aminopentyl(1-hydroxyethyl)amino]ethanol
CID 87634485
1-[12-aminododecyl(1-hydroxyethyl)amino]ethanol
CID 54281081

Frequently Asked Questions

What is the IUPAC name of 1-[butyl(1-hydroxyethyl)amino]ethanol;formic acid?
The IUPAC name of 1-[butyl(1-hydroxyethyl)amino]ethanol;formic acid (CID 87203656) is 1-[butyl(1-hydroxyethyl)amino]ethanol;formic acid.
What is the SMILES notation for 1-[butyl(1-hydroxyethyl)amino]ethanol;formic acid?
The canonical SMILES for 1-[butyl(1-hydroxyethyl)amino]ethanol;formic acid is CCCCN(C(C)O)C(C)O.O=CO.
What is the InChIKey of 1-[butyl(1-hydroxyethyl)amino]ethanol;formic acid?
The InChIKey is LISFITKADZJXHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H19NO2.CH2O2/c1-4-5-6-9(7(2)10)8(3)11;2-1-3/h7-8,10-11H,4-6H2,1-3H3;1H,(H,2,3).
What are the key properties of 1-[butyl(1-hydroxyethyl)amino]ethanol;formic acid?
1-[butyl(1-hydroxyethyl)amino]ethanol;formic acid has a molecular weight of 207.27 g/mol, XLogP of 0.47, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[butyl(1-hydroxyethyl)amino]ethanol;formic acid is sourced from PubChem (CID 87203656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).