3-[[4-(1-hydroxynonyl)phenyl]methylamino]propylphosphonic acid

C19H34NO4P — CID 10287091

IUPAC3-[[4-(1-hydroxynonyl)phenyl]methylamino]propylphosphonic acid
SMILESCCCCCCCCC(O)c1ccc(CNCCCP(=O)(O)O)cc1
InChIInChI=1S/C19H34NO4P/c1-2-3-4-5-6-7-9-19(21)18-12-10-17(11-13-18)16-20-14-8-15-25(22,23)24/h10-13,19-21H,2-9,14-16H2,1H3,(H2,22,23,24)
InChIKeyAMJOZICHTKJDOI-UHFFFAOYSA-N
MW371.46 g/mol
LogP4.13
Rot. Bonds14

About 3-[[4-(1-hydroxynonyl)phenyl]methylamino]propylphosphonic acid

3-[[4-(1-hydroxynonyl)phenyl]methylamino]propylphosphonic acid (PubChem CID 10287091) has the molecular formula C19H34NO4P and a molecular weight of 371.46 g/mol. Its IUPAC name is 3-[[4-(1-hydroxynonyl)phenyl]methylamino]propylphosphonic acid.

Molecular Properties

Compound Name3-[[4-(1-hydroxynonyl)phenyl]methylamino]propylphosphonic acid
PubChem CID10287091
Molecular FormulaC19H34NO4P
Molecular Weight371.46 g/mol
Exact Mass371.22
IUPAC Name3-[[4-(1-hydroxynonyl)phenyl]methylamino]propylphosphonic acid
SMILESCCCCCCCCC(O)c1ccc(CNCCCP(=O)(O)O)cc1
InChIInChI=1S/C19H34NO4P/c1-2-3-4-5-6-7-9-19(21)18-12-10-17(11-13-18)16-20-14-8-15-25(22,23)24/h10-13,19-21H,2-9,14-16H2,1H3,(H2,22,23,24)
InChIKeyAMJOZICHTKJDOI-UHFFFAOYSA-N
XLogP4.13
TPSA89.79 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.46
LogP ≤ 54.13
H-Bond Donors ≤ 54
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-(1-hydroxynonyl)phenyl]methylamino]propylphosphonic acid?
The IUPAC name of 3-[[4-(1-hydroxynonyl)phenyl]methylamino]propylphosphonic acid (CID 10287091) is 3-[[4-(1-hydroxynonyl)phenyl]methylamino]propylphosphonic acid.
What is the SMILES notation for 3-[[4-(1-hydroxynonyl)phenyl]methylamino]propylphosphonic acid?
The canonical SMILES for 3-[[4-(1-hydroxynonyl)phenyl]methylamino]propylphosphonic acid is CCCCCCCCC(O)c1ccc(CNCCCP(=O)(O)O)cc1.
What is the InChIKey of 3-[[4-(1-hydroxynonyl)phenyl]methylamino]propylphosphonic acid?
The InChIKey is AMJOZICHTKJDOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34NO4P/c1-2-3-4-5-6-7-9-19(21)18-12-10-17(11-13-18)16-20-14-8-15-25(22,23)24/h10-13,19-21H,2-9,14-16H2,1H3,(H2,22,23,24).
What are the key properties of 3-[[4-(1-hydroxynonyl)phenyl]methylamino]propylphosphonic acid?
3-[[4-(1-hydroxynonyl)phenyl]methylamino]propylphosphonic acid has a molecular weight of 371.46 g/mol, XLogP of 4.13, 14 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(1-hydroxynonyl)phenyl]methylamino]propylphosphonic acid is sourced from PubChem (CID 10287091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).