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

C18H32NO5P — CID 10309271

IUPAC3-[(3-hydroxy-4-octoxyphenyl)methylamino]propylphosphonic acid
SMILESCCCCCCCCOc1ccc(CNCCCP(=O)(O)O)cc1O
InChIInChI=1S/C18H32NO5P/c1-2-3-4-5-6-7-12-24-18-10-9-16(14-17(18)20)15-19-11-8-13-25(21,22)23/h9-10,14,19-20H,2-8,11-13,15H2,1H3,(H2,21,22,23)
InChIKeyBYMIMTPDQNLDHL-UHFFFAOYSA-N
MW373.43 g/mol
LogP3.79
Rot. Bonds14

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

3-[(3-hydroxy-4-octoxyphenyl)methylamino]propylphosphonic acid (PubChem CID 10309271) has the molecular formula C18H32NO5P and a molecular weight of 373.43 g/mol. Its IUPAC name is 3-[(3-hydroxy-4-octoxyphenyl)methylamino]propylphosphonic acid.

Molecular Properties

Compound Name3-[(3-hydroxy-4-octoxyphenyl)methylamino]propylphosphonic acid
PubChem CID10309271
Molecular FormulaC18H32NO5P
Molecular Weight373.43 g/mol
Exact Mass373.20
IUPAC Name3-[(3-hydroxy-4-octoxyphenyl)methylamino]propylphosphonic acid
SMILESCCCCCCCCOc1ccc(CNCCCP(=O)(O)O)cc1O
InChIInChI=1S/C18H32NO5P/c1-2-3-4-5-6-7-12-24-18-10-9-16(14-17(18)20)15-19-11-8-13-25(21,22)23/h9-10,14,19-20H,2-8,11-13,15H2,1H3,(H2,21,22,23)
InChIKeyBYMIMTPDQNLDHL-UHFFFAOYSA-N
XLogP3.79
TPSA99.02 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.43
LogP ≤ 53.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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-[(3-hydroxy-4-octoxyphenyl)methylamino]propylphosphonic acid?
The IUPAC name of 3-[(3-hydroxy-4-octoxyphenyl)methylamino]propylphosphonic acid (CID 10309271) is 3-[(3-hydroxy-4-octoxyphenyl)methylamino]propylphosphonic acid.
What is the SMILES notation for 3-[(3-hydroxy-4-octoxyphenyl)methylamino]propylphosphonic acid?
The canonical SMILES for 3-[(3-hydroxy-4-octoxyphenyl)methylamino]propylphosphonic acid is CCCCCCCCOc1ccc(CNCCCP(=O)(O)O)cc1O.
What is the InChIKey of 3-[(3-hydroxy-4-octoxyphenyl)methylamino]propylphosphonic acid?
The InChIKey is BYMIMTPDQNLDHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32NO5P/c1-2-3-4-5-6-7-12-24-18-10-9-16(14-17(18)20)15-19-11-8-13-25(21,22)23/h9-10,14,19-20H,2-8,11-13,15H2,1H3,(H2,21,22,23).
What are the key properties of 3-[(3-hydroxy-4-octoxyphenyl)methylamino]propylphosphonic acid?
3-[(3-hydroxy-4-octoxyphenyl)methylamino]propylphosphonic acid has a molecular weight of 373.43 g/mol, XLogP of 3.79, 14 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-hydroxy-4-octoxyphenyl)methylamino]propylphosphonic acid is sourced from PubChem (CID 10309271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).