4-[bis(2-hydroxyethyl)amino]butan-2-one

C8H17NO3 — CID 19912253

IUPAC4-[bis(2-hydroxyethyl)amino]butan-2-one
SMILESCC(=O)CCN(CCO)CCO
InChIInChI=1S/C8H17NO3/c1-8(12)2-3-9(4-6-10)5-7-11/h10-11H,2-7H2,1H3
InChIKeyKZOFPVOCGKIRIB-UHFFFAOYSA-N
MW175.23 g/mol
LogP-0.75
Rot. Bonds7

About 4-[bis(2-hydroxyethyl)amino]butan-2-one

4-[bis(2-hydroxyethyl)amino]butan-2-one (PubChem CID 19912253) has the molecular formula C8H17NO3 and a molecular weight of 175.23 g/mol. Its IUPAC name is 4-[bis(2-hydroxyethyl)amino]butan-2-one.

Molecular Properties

Compound Name4-[bis(2-hydroxyethyl)amino]butan-2-one
PubChem CID19912253
Molecular FormulaC8H17NO3
Molecular Weight175.23 g/mol
Exact Mass175.12
IUPAC Name4-[bis(2-hydroxyethyl)amino]butan-2-one
SMILESCC(=O)CCN(CCO)CCO
InChIInChI=1S/C8H17NO3/c1-8(12)2-3-9(4-6-10)5-7-11/h10-11H,2-7H2,1H3
InChIKeyKZOFPVOCGKIRIB-UHFFFAOYSA-N
XLogP-0.75
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.23
LogP ≤ 5-0.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[Butyl(2-hydroxypropyl)amino]propan-2-ol
CID 588959
5-(Ethyl(2-hydroxyethyl)amino)pentan-2-one
CID 3018517
5-[Bis(2-hydroxyethyl)amino]pentan-2-one
CID 285259
4-[2,2-Difluoroethyl(2-hydroxyethyl)amino]butan-2-one
CID 107481156
4-[2-Hydroxyethyl(2,2,2-trifluoroethyl)amino]butan-2-one
CID 107481269
3-[Dibutyl(2-hydroxypropyl)azaniumyl]propanoate
CID 9943119
3-[Dibutyl(2-hydroxyethyl)azaniumyl]propanoate
CID 12084160
4-[2-Methoxyethyl(methyl)amino]butan-2-one
CID 15844026
1-[Butyl(2-hydroxyethyl)amino]propan-2-ol
CID 17796804
(2-Hydroxy-3-oxobutyl)-trimethylazanium
CID 19754802
4-[Bis(1-hydroxyethyl)amino]butan-2-one;hydrochloride
CID 19912254
4-[Bis(1-hydroxyethyl)amino]butan-2-one
CID 19912255

Frequently Asked Questions

What is the IUPAC name of 4-[bis(2-hydroxyethyl)amino]butan-2-one?
The IUPAC name of 4-[bis(2-hydroxyethyl)amino]butan-2-one (CID 19912253) is 4-[bis(2-hydroxyethyl)amino]butan-2-one.
What is the SMILES notation for 4-[bis(2-hydroxyethyl)amino]butan-2-one?
The canonical SMILES for 4-[bis(2-hydroxyethyl)amino]butan-2-one is CC(=O)CCN(CCO)CCO.
What is the InChIKey of 4-[bis(2-hydroxyethyl)amino]butan-2-one?
The InChIKey is KZOFPVOCGKIRIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17NO3/c1-8(12)2-3-9(4-6-10)5-7-11/h10-11H,2-7H2,1H3.
What are the key properties of 4-[bis(2-hydroxyethyl)amino]butan-2-one?
4-[bis(2-hydroxyethyl)amino]butan-2-one has a molecular weight of 175.23 g/mol, XLogP of -0.75, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[bis(2-hydroxyethyl)amino]butan-2-one is sourced from PubChem (CID 19912253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).