3-hydroxy-4-[2-(methylamino)propan-2-yloxy]butan-2-one

C8H17NO3 — CID 163418832

IUPAC3-hydroxy-4-[2-(methylamino)propan-2-yloxy]butan-2-one
SMILESCNC(C)(C)OCC(O)C(C)=O
InChIInChI=1S/C8H17NO3/c1-6(10)7(11)5-12-8(2,3)9-4/h7,9,11H,5H2,1-4H3
InChIKeyAGSMFLSDBUMOGI-UHFFFAOYSA-N
MW175.23 g/mol
LogP-0.09
Rot. Bonds5

About 3-hydroxy-4-[2-(methylamino)propan-2-yloxy]butan-2-one

3-hydroxy-4-[2-(methylamino)propan-2-yloxy]butan-2-one (PubChem CID 163418832) has the molecular formula C8H17NO3 and a molecular weight of 175.23 g/mol. Its IUPAC name is 3-hydroxy-4-[2-(methylamino)propan-2-yloxy]butan-2-one.

Molecular Properties

Compound Name3-hydroxy-4-[2-(methylamino)propan-2-yloxy]butan-2-one
PubChem CID163418832
Molecular FormulaC8H17NO3
Molecular Weight175.23 g/mol
Exact Mass175.12
IUPAC Name3-hydroxy-4-[2-(methylamino)propan-2-yloxy]butan-2-one
SMILESCNC(C)(C)OCC(O)C(C)=O
InChIInChI=1S/C8H17NO3/c1-6(10)7(11)5-12-8(2,3)9-4/h7,9,11H,5H2,1-4H3
InChIKeyAGSMFLSDBUMOGI-UHFFFAOYSA-N
XLogP-0.09
TPSA58.56 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 ≤ 5-0.09
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 3-hydroxy-4-[2-(methylamino)propan-2-yloxy]butan-2-one?
The IUPAC name of 3-hydroxy-4-[2-(methylamino)propan-2-yloxy]butan-2-one (CID 163418832) is 3-hydroxy-4-[2-(methylamino)propan-2-yloxy]butan-2-one.
What is the SMILES notation for 3-hydroxy-4-[2-(methylamino)propan-2-yloxy]butan-2-one?
The canonical SMILES for 3-hydroxy-4-[2-(methylamino)propan-2-yloxy]butan-2-one is CNC(C)(C)OCC(O)C(C)=O.
What is the InChIKey of 3-hydroxy-4-[2-(methylamino)propan-2-yloxy]butan-2-one?
The InChIKey is AGSMFLSDBUMOGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17NO3/c1-6(10)7(11)5-12-8(2,3)9-4/h7,9,11H,5H2,1-4H3.
What are the key properties of 3-hydroxy-4-[2-(methylamino)propan-2-yloxy]butan-2-one?
3-hydroxy-4-[2-(methylamino)propan-2-yloxy]butan-2-one has a molecular weight of 175.23 g/mol, XLogP of -0.09, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-4-[2-(methylamino)propan-2-yloxy]butan-2-one is sourced from PubChem (CID 163418832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).