1-(propylamino)ethylphosphonic acid

C5H14NO3P — CID 12596023

IUPAC1-(propylamino)ethylphosphonic acid
SMILESCCCNC(C)P(=O)(O)O
InChIInChI=1S/C5H14NO3P/c1-3-4-6-5(2)10(7,8)9/h5-6H,3-4H2,1-2H3,(H2,7,8,9)
InChIKeyJPZTUOXYHQAEJV-UHFFFAOYSA-N
MW167.14 g/mol
LogP0.51
Rot. Bonds4

About 1-(propylamino)ethylphosphonic acid

1-(propylamino)ethylphosphonic acid (PubChem CID 12596023) has the molecular formula C5H14NO3P and a molecular weight of 167.14 g/mol. Its IUPAC name is 1-(propylamino)ethylphosphonic acid.

Molecular Properties

Compound Name1-(propylamino)ethylphosphonic acid
PubChem CID12596023
Molecular FormulaC5H14NO3P
Molecular Weight167.14 g/mol
Exact Mass167.07
IUPAC Name1-(propylamino)ethylphosphonic acid
SMILESCCCNC(C)P(=O)(O)O
InChIInChI=1S/C5H14NO3P/c1-3-4-6-5(2)10(7,8)9/h5-6H,3-4H2,1-2H3,(H2,7,8,9)
InChIKeyJPZTUOXYHQAEJV-UHFFFAOYSA-N
XLogP0.51
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.14
LogP ≤ 50.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(propylamino)ethylphosphonic acid?
The IUPAC name of 1-(propylamino)ethylphosphonic acid (CID 12596023) is 1-(propylamino)ethylphosphonic acid.
What is the SMILES notation for 1-(propylamino)ethylphosphonic acid?
The canonical SMILES for 1-(propylamino)ethylphosphonic acid is CCCNC(C)P(=O)(O)O.
What is the InChIKey of 1-(propylamino)ethylphosphonic acid?
The InChIKey is JPZTUOXYHQAEJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H14NO3P/c1-3-4-6-5(2)10(7,8)9/h5-6H,3-4H2,1-2H3,(H2,7,8,9).
What are the key properties of 1-(propylamino)ethylphosphonic acid?
1-(propylamino)ethylphosphonic acid has a molecular weight of 167.14 g/mol, XLogP of 0.51, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(propylamino)ethylphosphonic acid is sourced from PubChem (CID 12596023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).