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

C9H21NO5 — CID 173031520

IUPAC1-[butyl(1-hydroxyethyl)amino]ethanol;carbonic acid
SMILESCCCCN(C(C)O)C(C)O.O=C(O)O
InChIInChI=1S/C8H19NO2.CH2O3/c1-4-5-6-9(7(2)10)8(3)11;2-1(3)4/h7-8,10-11H,4-6H2,1-3H3;(H2,2,3,4)
InChIKeyCAFQYOVRSGFJJE-UHFFFAOYSA-N
MW223.27 g/mol
LogP0.99
Rot. Bonds5

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

1-[butyl(1-hydroxyethyl)amino]ethanol;carbonic acid (PubChem CID 173031520) has the molecular formula C9H21NO5 and a molecular weight of 223.27 g/mol. Its IUPAC name is 1-[butyl(1-hydroxyethyl)amino]ethanol;carbonic acid.

Molecular Properties

Compound Name1-[butyl(1-hydroxyethyl)amino]ethanol;carbonic acid
PubChem CID173031520
Molecular FormulaC9H21NO5
Molecular Weight223.27 g/mol
Exact Mass223.14
IUPAC Name1-[butyl(1-hydroxyethyl)amino]ethanol;carbonic acid
SMILESCCCCN(C(C)O)C(C)O.O=C(O)O
InChIInChI=1S/C8H19NO2.CH2O3/c1-4-5-6-9(7(2)10)8(3)11;2-1(3)4/h7-8,10-11H,4-6H2,1-3H3;(H2,2,3,4)
InChIKeyCAFQYOVRSGFJJE-UHFFFAOYSA-N
XLogP0.99
TPSA101.23 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.27
LogP ≤ 50.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[butyl(1-hydroxyethyl)amino]ethanol;formic acid
CID 87203656
CID 87308187
CID 87308187
1-[1-hydroxyethyl(octyl)amino]ethanol;phosphoric acid
CID 88660637
N,N-di(propan-2-yl)butan-1-amine
CID 11062646
butyl(propan-2-yl)carbamic acid
CID 87287717
carbonic acid;bis(hexane)
CID 173367789
1-[2-hexadecoxyethyl(1-hydroxyethyl)amino]ethanol
CID 57295558
1-[bis(1-hydroxyethyl)amino]ethanol;pentanoic acid
CID 173189081
3-[bis(1-hydroxyethyl)amino]propane-1-sulfonic acid
CID 57223750
3-[butan-2-yl(butyl)amino]-4,4,4-trifluorobutanoic acid
CID 55146327
carbonic acid;N,N-dipentylpentan-1-amine
CID 157318586
1-[12-aminododecyl(1-hydroxyethyl)amino]ethanol
CID 54281081

Frequently Asked Questions

What is the IUPAC name of 1-[butyl(1-hydroxyethyl)amino]ethanol;carbonic acid?
The IUPAC name of 1-[butyl(1-hydroxyethyl)amino]ethanol;carbonic acid (CID 173031520) is 1-[butyl(1-hydroxyethyl)amino]ethanol;carbonic acid.
What is the SMILES notation for 1-[butyl(1-hydroxyethyl)amino]ethanol;carbonic acid?
The canonical SMILES for 1-[butyl(1-hydroxyethyl)amino]ethanol;carbonic acid is CCCCN(C(C)O)C(C)O.O=C(O)O.
What is the InChIKey of 1-[butyl(1-hydroxyethyl)amino]ethanol;carbonic acid?
The InChIKey is CAFQYOVRSGFJJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H19NO2.CH2O3/c1-4-5-6-9(7(2)10)8(3)11;2-1(3)4/h7-8,10-11H,4-6H2,1-3H3;(H2,2,3,4).
What are the key properties of 1-[butyl(1-hydroxyethyl)amino]ethanol;carbonic acid?
1-[butyl(1-hydroxyethyl)amino]ethanol;carbonic acid has a molecular weight of 223.27 g/mol, XLogP of 0.99, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[butyl(1-hydroxyethyl)amino]ethanol;carbonic acid is sourced from PubChem (CID 173031520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).