3-[(4-octoxyphenyl)methylamino]propylphosphonic acid

C18H32NO4P — CID 10172354

IUPAC3-[(4-octoxyphenyl)methylamino]propylphosphonic acid
SMILESCCCCCCCCOc1ccc(CNCCCP(=O)(O)O)cc1
InChIInChI=1S/C18H32NO4P/c1-2-3-4-5-6-7-14-23-18-11-9-17(10-12-18)16-19-13-8-15-24(20,21)22/h9-12,19H,2-8,13-16H2,1H3,(H2,20,21,22)
InChIKeyBDZJQGMIIWGSHK-UHFFFAOYSA-N
MW357.43 g/mol
LogP4.08
Rot. Bonds14

About 3-[(4-octoxyphenyl)methylamino]propylphosphonic acid

3-[(4-octoxyphenyl)methylamino]propylphosphonic acid (PubChem CID 10172354) has the molecular formula C18H32NO4P and a molecular weight of 357.43 g/mol. Its IUPAC name is 3-[(4-octoxyphenyl)methylamino]propylphosphonic acid.

Molecular Properties

Compound Name3-[(4-octoxyphenyl)methylamino]propylphosphonic acid
PubChem CID10172354
Molecular FormulaC18H32NO4P
Molecular Weight357.43 g/mol
Exact Mass357.21
IUPAC Name3-[(4-octoxyphenyl)methylamino]propylphosphonic acid
SMILESCCCCCCCCOc1ccc(CNCCCP(=O)(O)O)cc1
InChIInChI=1S/C18H32NO4P/c1-2-3-4-5-6-7-14-23-18-11-9-17(10-12-18)16-19-13-8-15-24(20,21)22/h9-12,19H,2-8,13-16H2,1H3,(H2,20,21,22)
InChIKeyBDZJQGMIIWGSHK-UHFFFAOYSA-N
XLogP4.08
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.43
LogP ≤ 54.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-[(4-octoxyphenyl)methylamino]propylphosphonic acid?
The IUPAC name of 3-[(4-octoxyphenyl)methylamino]propylphosphonic acid (CID 10172354) is 3-[(4-octoxyphenyl)methylamino]propylphosphonic acid.
What is the SMILES notation for 3-[(4-octoxyphenyl)methylamino]propylphosphonic acid?
The canonical SMILES for 3-[(4-octoxyphenyl)methylamino]propylphosphonic acid is CCCCCCCCOc1ccc(CNCCCP(=O)(O)O)cc1.
What is the InChIKey of 3-[(4-octoxyphenyl)methylamino]propylphosphonic acid?
The InChIKey is BDZJQGMIIWGSHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32NO4P/c1-2-3-4-5-6-7-14-23-18-11-9-17(10-12-18)16-19-13-8-15-24(20,21)22/h9-12,19H,2-8,13-16H2,1H3,(H2,20,21,22).
What are the key properties of 3-[(4-octoxyphenyl)methylamino]propylphosphonic acid?
3-[(4-octoxyphenyl)methylamino]propylphosphonic acid has a molecular weight of 357.43 g/mol, XLogP of 4.08, 14 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-octoxyphenyl)methylamino]propylphosphonic acid is sourced from PubChem (CID 10172354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).