4-[bis(1-hydroxyethyl)amino]butan-2-one

C8H17NO3 — CID 19912255

IUPAC4-[bis(1-hydroxyethyl)amino]butan-2-one
SMILESCC(=O)CCN(C(C)O)C(C)O
InChIInChI=1S/C8H17NO3/c1-6(10)4-5-9(7(2)11)8(3)12/h7-8,11-12H,4-5H2,1-3H3
InChIKeyIWKQKFRSOSXVIC-UHFFFAOYSA-N
MW175.23 g/mol
LogP-0.06
Rot. Bonds5

About 4-[bis(1-hydroxyethyl)amino]butan-2-one

4-[bis(1-hydroxyethyl)amino]butan-2-one (PubChem CID 19912255) has the molecular formula C8H17NO3 and a molecular weight of 175.23 g/mol. Its IUPAC name is 4-[bis(1-hydroxyethyl)amino]butan-2-one.

Molecular Properties

Compound Name4-[bis(1-hydroxyethyl)amino]butan-2-one
PubChem CID19912255
Molecular FormulaC8H17NO3
Molecular Weight175.23 g/mol
Exact Mass175.12
IUPAC Name4-[bis(1-hydroxyethyl)amino]butan-2-one
SMILESCC(=O)CCN(C(C)O)C(C)O
InChIInChI=1S/C8H17NO3/c1-6(10)4-5-9(7(2)11)8(3)12/h7-8,11-12H,4-5H2,1-3H3
InChIKeyIWKQKFRSOSXVIC-UHFFFAOYSA-N
XLogP-0.06
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.23
LogP ≤ 5-0.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 4-[bis(1-hydroxyethyl)amino]butan-2-one?
The IUPAC name of 4-[bis(1-hydroxyethyl)amino]butan-2-one (CID 19912255) is 4-[bis(1-hydroxyethyl)amino]butan-2-one.
What is the SMILES notation for 4-[bis(1-hydroxyethyl)amino]butan-2-one?
The canonical SMILES for 4-[bis(1-hydroxyethyl)amino]butan-2-one is CC(=O)CCN(C(C)O)C(C)O.
What is the InChIKey of 4-[bis(1-hydroxyethyl)amino]butan-2-one?
The InChIKey is IWKQKFRSOSXVIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17NO3/c1-6(10)4-5-9(7(2)11)8(3)12/h7-8,11-12H,4-5H2,1-3H3.
What are the key properties of 4-[bis(1-hydroxyethyl)amino]butan-2-one?
4-[bis(1-hydroxyethyl)amino]butan-2-one has a molecular weight of 175.23 g/mol, XLogP of -0.06, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[bis(1-hydroxyethyl)amino]butan-2-one is sourced from PubChem (CID 19912255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).