butylaminooxy(1-phenylethyl)phosphinic acid

C12H20NO3P — CID 88779493

IUPACbutylaminooxy(1-phenylethyl)phosphinic acid
SMILESCCCCNOP(=O)(O)C(C)c1ccccc1
InChIInChI=1S/C12H20NO3P/c1-3-4-10-13-16-17(14,15)11(2)12-8-6-5-7-9-12/h5-9,11,13H,3-4,10H2,1-2H3,(H,14,15)
InChIKeyOPHJJDYPFOPQTO-UHFFFAOYSA-N
MW257.27 g/mol
LogP3.25
Rot. Bonds7

About butylaminooxy(1-phenylethyl)phosphinic acid

butylaminooxy(1-phenylethyl)phosphinic acid (PubChem CID 88779493) has the molecular formula C12H20NO3P and a molecular weight of 257.27 g/mol. Its IUPAC name is butylaminooxy(1-phenylethyl)phosphinic acid.

Molecular Properties

Compound Namebutylaminooxy(1-phenylethyl)phosphinic acid
PubChem CID88779493
Molecular FormulaC12H20NO3P
Molecular Weight257.27 g/mol
Exact Mass257.12
IUPAC Namebutylaminooxy(1-phenylethyl)phosphinic acid
SMILESCCCCNOP(=O)(O)C(C)c1ccccc1
InChIInChI=1S/C12H20NO3P/c1-3-4-10-13-16-17(14,15)11(2)12-8-6-5-7-9-12/h5-9,11,13H,3-4,10H2,1-2H3,(H,14,15)
InChIKeyOPHJJDYPFOPQTO-UHFFFAOYSA-N
XLogP3.25
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.27
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(1S)-1-phenylethyl]phosphonic acid
CID 10511745
N-butyl-2-phenylpropanamide
CID 101453557
(octylamino) diphenyl phosphate
CID 23023277
1-butyl-3-(3-phenylbutyl)urea
CID 115600283
[phenyl-(tridecylamino)methyl]phosphonic acid
CID 134917630
[(S)-(decylamino)-phenylmethyl]phosphonic acid
CID 98130579
1-phenylethylsulfanylmethoxymethyl dihydrogen phosphate
CID 22095295
1,1-diphenyldecan-3-yl dihydrogen phosphate
CID 141070435
N-butyl-2-hydroxy-2-phenylacetamide
CID 15353717
2-[butyl(hydroxy)phosphoryl]oxy-2-phenylacetic acid
CID 18472838
(1R,2R)-N,N'-dibutyl-1,2-diphenylethane-1,2-diamine
CID 100914664
ethane;[1-(octanoylamino)-1-phenylpropan-2-yl] dihydrogen phosphate
CID 91392818

Frequently Asked Questions

What is the IUPAC name of butylaminooxy(1-phenylethyl)phosphinic acid?
The IUPAC name of butylaminooxy(1-phenylethyl)phosphinic acid (CID 88779493) is butylaminooxy(1-phenylethyl)phosphinic acid.
What is the SMILES notation for butylaminooxy(1-phenylethyl)phosphinic acid?
The canonical SMILES for butylaminooxy(1-phenylethyl)phosphinic acid is CCCCNOP(=O)(O)C(C)c1ccccc1.
What is the InChIKey of butylaminooxy(1-phenylethyl)phosphinic acid?
The InChIKey is OPHJJDYPFOPQTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20NO3P/c1-3-4-10-13-16-17(14,15)11(2)12-8-6-5-7-9-12/h5-9,11,13H,3-4,10H2,1-2H3,(H,14,15).
What are the key properties of butylaminooxy(1-phenylethyl)phosphinic acid?
butylaminooxy(1-phenylethyl)phosphinic acid has a molecular weight of 257.27 g/mol, XLogP of 3.25, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butylaminooxy(1-phenylethyl)phosphinic acid is sourced from PubChem (CID 88779493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).