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

C8H18ClNO3 — CID 19912254

IUPAC4-[bis(1-hydroxyethyl)amino]butan-2-one;hydrochloride
SMILESCC(=O)CCN(C(C)O)C(C)O.Cl
InChIInChI=1S/C8H17NO3.ClH/c1-6(10)4-5-9(7(2)11)8(3)12;/h7-8,11-12H,4-5H2,1-3H3;1H
InChIKeyXHRHLAGTYVZNMZ-UHFFFAOYSA-N
MW211.69 g/mol
LogP0.37
Rot. Bonds5

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

4-[bis(1-hydroxyethyl)amino]butan-2-one;hydrochloride (PubChem CID 19912254) has the molecular formula C8H18ClNO3 and a molecular weight of 211.69 g/mol. Its IUPAC name is 4-[bis(1-hydroxyethyl)amino]butan-2-one;hydrochloride.

Molecular Properties

Compound Name4-[bis(1-hydroxyethyl)amino]butan-2-one;hydrochloride
PubChem CID19912254
Molecular FormulaC8H18ClNO3
Molecular Weight211.69 g/mol
Exact Mass211.10
IUPAC Name4-[bis(1-hydroxyethyl)amino]butan-2-one;hydrochloride
SMILESCC(=O)CCN(C(C)O)C(C)O.Cl
InChIInChI=1S/C8H17NO3.ClH/c1-6(10)4-5-9(7(2)11)8(3)12;/h7-8,11-12H,4-5H2,1-3H3;1H
InChIKeyXHRHLAGTYVZNMZ-UHFFFAOYSA-N
XLogP0.37
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.69
LogP ≤ 50.37
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;hydrochloride?
The IUPAC name of 4-[bis(1-hydroxyethyl)amino]butan-2-one;hydrochloride (CID 19912254) is 4-[bis(1-hydroxyethyl)amino]butan-2-one;hydrochloride.
What is the SMILES notation for 4-[bis(1-hydroxyethyl)amino]butan-2-one;hydrochloride?
The canonical SMILES for 4-[bis(1-hydroxyethyl)amino]butan-2-one;hydrochloride is CC(=O)CCN(C(C)O)C(C)O.Cl.
What is the InChIKey of 4-[bis(1-hydroxyethyl)amino]butan-2-one;hydrochloride?
The InChIKey is XHRHLAGTYVZNMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17NO3.ClH/c1-6(10)4-5-9(7(2)11)8(3)12;/h7-8,11-12H,4-5H2,1-3H3;1H.
What are the key properties of 4-[bis(1-hydroxyethyl)amino]butan-2-one;hydrochloride?
4-[bis(1-hydroxyethyl)amino]butan-2-one;hydrochloride has a molecular weight of 211.69 g/mol, XLogP of 0.37, 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;hydrochloride is sourced from PubChem (CID 19912254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).