3-aminooxy-4-phenylbutan-2-one

C10H13NO2 — CID 177137013

IUPAC3-aminooxy-4-phenylbutan-2-one
SMILESCC(=O)C(Cc1ccccc1)ON
InChIInChI=1S/C10H13NO2/c1-8(12)10(13-11)7-9-5-3-2-4-6-9/h2-6,10H,7,11H2,1H3
InChIKeyBPEIEEMFBMMAAZ-UHFFFAOYSA-N
MW179.22 g/mol
LogP1.08
Rot. Bonds4

About 3-aminooxy-4-phenylbutan-2-one

3-aminooxy-4-phenylbutan-2-one (PubChem CID 177137013) has the molecular formula C10H13NO2 and a molecular weight of 179.22 g/mol. Its IUPAC name is 3-aminooxy-4-phenylbutan-2-one.

Molecular Properties

Compound Name3-aminooxy-4-phenylbutan-2-one
PubChem CID177137013
Molecular FormulaC10H13NO2
Molecular Weight179.22 g/mol
Exact Mass179.09
IUPAC Name3-aminooxy-4-phenylbutan-2-one
SMILESCC(=O)C(Cc1ccccc1)ON
InChIInChI=1S/C10H13NO2/c1-8(12)10(13-11)7-9-5-3-2-4-6-9/h2-6,10H,7,11H2,1H3
InChIKeyBPEIEEMFBMMAAZ-UHFFFAOYSA-N
XLogP1.08
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.22
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-aminooxy-4-phenylbutan-2-one?
The IUPAC name of 3-aminooxy-4-phenylbutan-2-one (CID 177137013) is 3-aminooxy-4-phenylbutan-2-one.
What is the SMILES notation for 3-aminooxy-4-phenylbutan-2-one?
The canonical SMILES for 3-aminooxy-4-phenylbutan-2-one is CC(=O)C(Cc1ccccc1)ON.
What is the InChIKey of 3-aminooxy-4-phenylbutan-2-one?
The InChIKey is BPEIEEMFBMMAAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO2/c1-8(12)10(13-11)7-9-5-3-2-4-6-9/h2-6,10H,7,11H2,1H3.
What are the key properties of 3-aminooxy-4-phenylbutan-2-one?
3-aminooxy-4-phenylbutan-2-one has a molecular weight of 179.22 g/mol, XLogP of 1.08, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-aminooxy-4-phenylbutan-2-one is sourced from PubChem (CID 177137013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).