[2-(1-aminoethoxy)-3-methylbutan-2-yl]phosphonic acid

C7H18NO4P — CID 173067047

IUPAC[2-(1-aminoethoxy)-3-methylbutan-2-yl]phosphonic acid
SMILESCC(N)OC(C)(C(C)C)P(=O)(O)O
InChIInChI=1S/C7H18NO4P/c1-5(2)7(4,12-6(3)8)13(9,10)11/h5-6H,8H2,1-4H3,(H2,9,10,11)
InChIKeyVOCLEYAPYVKUHH-UHFFFAOYSA-N
MW211.20 g/mol
LogP0.86
Rot. Bonds4

About [2-(1-aminoethoxy)-3-methylbutan-2-yl]phosphonic acid

[2-(1-aminoethoxy)-3-methylbutan-2-yl]phosphonic acid (PubChem CID 173067047) has the molecular formula C7H18NO4P and a molecular weight of 211.20 g/mol. Its IUPAC name is [2-(1-aminoethoxy)-3-methylbutan-2-yl]phosphonic acid.

Molecular Properties

Compound Name[2-(1-aminoethoxy)-3-methylbutan-2-yl]phosphonic acid
PubChem CID173067047
Molecular FormulaC7H18NO4P
Molecular Weight211.20 g/mol
Exact Mass211.10
IUPAC Name[2-(1-aminoethoxy)-3-methylbutan-2-yl]phosphonic acid
SMILESCC(N)OC(C)(C(C)C)P(=O)(O)O
InChIInChI=1S/C7H18NO4P/c1-5(2)7(4,12-6(3)8)13(9,10)11/h5-6H,8H2,1-4H3,(H2,9,10,11)
InChIKeyVOCLEYAPYVKUHH-UHFFFAOYSA-N
XLogP0.86
TPSA92.78 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.20
LogP ≤ 50.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

1-[(2-methylpropan-2-yl)oxy]ethanamine;hydrobromide
CID 173066924
2-(1-aminoethoxy)-3,3-dimethylbutan-2-ol
CID 174661773
[2-(3-methylpentan-3-yloxy)-2-oxo-1-phosphonoethyl]phosphonic acid
CID 54307937
[2,4-dimethyl-3-(methylamino)pentan-3-yl]phosphonic acid
CID 19773797
[(1R)-1-aminoethyl]phosphonic acid;hydrochloride
CID 88516256
[(2R)-2-aminopropyl]phosphonic acid
CID 92524852
[(2S)-2-amino-4-methylpentan-2-yl]phosphonic acid
CID 7167688
tert-butyl (2R,3S)-2-amino-3-hydroxybutanoate
CID 6941814
1-[1-[(2-methylpropan-2-yl)oxy]ethoxy]ethanamine
CID 87508995
2-diaminophosphoryloxy-2,3-dimethylbutane
CID 88798989
1-(2-methylbutan-2-yloxy)ethanamine
CID 23371049
1-phosphonooxyethyl dihydrogen phosphate
CID 14930911

Frequently Asked Questions

What is the IUPAC name of [2-(1-aminoethoxy)-3-methylbutan-2-yl]phosphonic acid?
The IUPAC name of [2-(1-aminoethoxy)-3-methylbutan-2-yl]phosphonic acid (CID 173067047) is [2-(1-aminoethoxy)-3-methylbutan-2-yl]phosphonic acid.
What is the SMILES notation for [2-(1-aminoethoxy)-3-methylbutan-2-yl]phosphonic acid?
The canonical SMILES for [2-(1-aminoethoxy)-3-methylbutan-2-yl]phosphonic acid is CC(N)OC(C)(C(C)C)P(=O)(O)O.
What is the InChIKey of [2-(1-aminoethoxy)-3-methylbutan-2-yl]phosphonic acid?
The InChIKey is VOCLEYAPYVKUHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H18NO4P/c1-5(2)7(4,12-6(3)8)13(9,10)11/h5-6H,8H2,1-4H3,(H2,9,10,11).
What are the key properties of [2-(1-aminoethoxy)-3-methylbutan-2-yl]phosphonic acid?
[2-(1-aminoethoxy)-3-methylbutan-2-yl]phosphonic acid has a molecular weight of 211.20 g/mol, XLogP of 0.86, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-aminoethoxy)-3-methylbutan-2-yl]phosphonic acid is sourced from PubChem (CID 173067047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).