3-(methylamino)propylphosphonic acid

C4H12NO3P — CID 12557429

IUPAC3-(methylamino)propylphosphonic acid
SMILESCNCCCP(=O)(O)O
InChIInChI=1S/C4H12NO3P/c1-5-3-2-4-9(6,7)8/h5H,2-4H2,1H3,(H2,6,7,8)
InChIKeyDRXLIERDDOQKTL-UHFFFAOYSA-N
MW153.12 g/mol
LogP-0.23
Rot. Bonds4

About 3-(methylamino)propylphosphonic acid

3-(methylamino)propylphosphonic acid (PubChem CID 12557429) has the molecular formula C4H12NO3P and a molecular weight of 153.12 g/mol. Its IUPAC name is 3-(methylamino)propylphosphonic acid.

Molecular Properties

Compound Name3-(methylamino)propylphosphonic acid
PubChem CID12557429
Molecular FormulaC4H12NO3P
Molecular Weight153.12 g/mol
Exact Mass153.06
IUPAC Name3-(methylamino)propylphosphonic acid
SMILESCNCCCP(=O)(O)O
InChIInChI=1S/C4H12NO3P/c1-5-3-2-4-9(6,7)8/h5H,2-4H2,1H3,(H2,6,7,8)
InChIKeyDRXLIERDDOQKTL-UHFFFAOYSA-N
XLogP-0.23
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.12
LogP ≤ 5-0.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(methylamino)propylphosphonic acid?
The IUPAC name of 3-(methylamino)propylphosphonic acid (CID 12557429) is 3-(methylamino)propylphosphonic acid.
What is the SMILES notation for 3-(methylamino)propylphosphonic acid?
The canonical SMILES for 3-(methylamino)propylphosphonic acid is CNCCCP(=O)(O)O.
What is the InChIKey of 3-(methylamino)propylphosphonic acid?
The InChIKey is DRXLIERDDOQKTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H12NO3P/c1-5-3-2-4-9(6,7)8/h5H,2-4H2,1H3,(H2,6,7,8).
What are the key properties of 3-(methylamino)propylphosphonic acid?
3-(methylamino)propylphosphonic acid has a molecular weight of 153.12 g/mol, XLogP of -0.23, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(methylamino)propylphosphonic acid is sourced from PubChem (CID 12557429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).