2-[butyl(2-hydroxyethyl)amino]ethanol;methanesulfonic acid

C9H23NO5S — CID 131862284

IUPAC2-[butyl(2-hydroxyethyl)amino]ethanol;methanesulfonic acid
SMILESCCCCN(CCO)CCO.CS(=O)(=O)O
InChIInChI=1S/C8H19NO2.CH4O3S/c1-2-3-4-9(5-7-10)6-8-11;1-5(2,3)4/h10-11H,2-8H2,1H3;1H3,(H,2,3,4)
InChIKeyYMSCTCKJKPETTK-UHFFFAOYSA-N
MW257.35 g/mol
LogP-0.42
Rot. Bonds7

About 2-[butyl(2-hydroxyethyl)amino]ethanol;methanesulfonic acid

2-[butyl(2-hydroxyethyl)amino]ethanol;methanesulfonic acid (PubChem CID 131862284) has the molecular formula C9H23NO5S and a molecular weight of 257.35 g/mol. Its IUPAC name is 2-[butyl(2-hydroxyethyl)amino]ethanol;methanesulfonic acid.

Molecular Properties

Compound Name2-[butyl(2-hydroxyethyl)amino]ethanol;methanesulfonic acid
PubChem CID131862284
Molecular FormulaC9H23NO5S
Molecular Weight257.35 g/mol
Exact Mass257.13
IUPAC Name2-[butyl(2-hydroxyethyl)amino]ethanol;methanesulfonic acid
SMILESCCCCN(CCO)CCO.CS(=O)(=O)O
InChIInChI=1S/C8H19NO2.CH4O3S/c1-2-3-4-9(5-7-10)6-8-11;1-5(2,3)4/h10-11H,2-8H2,1H3;1H3,(H,2,3,4)
InChIKeyYMSCTCKJKPETTK-UHFFFAOYSA-N
XLogP-0.42
TPSA98.07 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.35
LogP ≤ 5-0.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

bis(2-[butyl(2-hydroxyethyl)amino]ethanol);sulfuric acid
CID 173031476
2-[butyl(2-hydroxyethyl)amino]ethanol
CID 23103220
2-[butyl(2-hydroxyethyl)amino]ethanol;titanium
CID 174575595
2-[butyl(2-hydroxyethyl)amino]ethanol;2-[2-hydroxyethyl(octadecyl)amino]ethanol
CID 161305073
2-[bis(2-hydroxyethyl)amino]ethanol;N,N-dipentylpentan-1-amine
CID 158613342
2-[butyl(2-tert-butylsulfonylethyl)amino]ethanol
CID 103710302
2-[butyl(2-hydroxyethyl)amino]ethanol;2-oxopropanoic acid
CID 173031673
2-[2-hydroxyethyl(octacosyl)amino]ethanol
CID 18358549
2-[2-hydroxyethyl(icosyl)amino]ethanol
CID 14389687
butane;ethane;methanesulfonic acid;octane
CID 144526252
2-[2-hydroxyethyl(3-methylsulfonylpropyl)amino]ethanol
CID 63196306
butyl(2-hydroxyethyl)sulfamic acid
CID 134897144

Frequently Asked Questions

What is the IUPAC name of 2-[butyl(2-hydroxyethyl)amino]ethanol;methanesulfonic acid?
The IUPAC name of 2-[butyl(2-hydroxyethyl)amino]ethanol;methanesulfonic acid (CID 131862284) is 2-[butyl(2-hydroxyethyl)amino]ethanol;methanesulfonic acid.
What is the SMILES notation for 2-[butyl(2-hydroxyethyl)amino]ethanol;methanesulfonic acid?
The canonical SMILES for 2-[butyl(2-hydroxyethyl)amino]ethanol;methanesulfonic acid is CCCCN(CCO)CCO.CS(=O)(=O)O.
What is the InChIKey of 2-[butyl(2-hydroxyethyl)amino]ethanol;methanesulfonic acid?
The InChIKey is YMSCTCKJKPETTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H19NO2.CH4O3S/c1-2-3-4-9(5-7-10)6-8-11;1-5(2,3)4/h10-11H,2-8H2,1H3;1H3,(H,2,3,4).
What are the key properties of 2-[butyl(2-hydroxyethyl)amino]ethanol;methanesulfonic acid?
2-[butyl(2-hydroxyethyl)amino]ethanol;methanesulfonic acid has a molecular weight of 257.35 g/mol, XLogP of -0.42, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[butyl(2-hydroxyethyl)amino]ethanol;methanesulfonic acid is sourced from PubChem (CID 131862284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).