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

C19H34NO4P — CID 10150372

IUPAC3-[(3-methyl-4-octoxyphenyl)methylamino]propylphosphonic acid
SMILESCCCCCCCCOc1ccc(CNCCCP(=O)(O)O)cc1C
InChIInChI=1S/C19H34NO4P/c1-3-4-5-6-7-8-13-24-19-11-10-18(15-17(19)2)16-20-12-9-14-25(21,22)23/h10-11,15,20H,3-9,12-14,16H2,1-2H3,(H2,21,22,23)
InChIKeyXLYRJDQGVYBNRH-UHFFFAOYSA-N
MW371.46 g/mol
LogP4.39
Rot. Bonds14

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

3-[(3-methyl-4-octoxyphenyl)methylamino]propylphosphonic acid (PubChem CID 10150372) has the molecular formula C19H34NO4P and a molecular weight of 371.46 g/mol. Its IUPAC name is 3-[(3-methyl-4-octoxyphenyl)methylamino]propylphosphonic acid.

Molecular Properties

Compound Name3-[(3-methyl-4-octoxyphenyl)methylamino]propylphosphonic acid
PubChem CID10150372
Molecular FormulaC19H34NO4P
Molecular Weight371.46 g/mol
Exact Mass371.22
IUPAC Name3-[(3-methyl-4-octoxyphenyl)methylamino]propylphosphonic acid
SMILESCCCCCCCCOc1ccc(CNCCCP(=O)(O)O)cc1C
InChIInChI=1S/C19H34NO4P/c1-3-4-5-6-7-8-13-24-19-11-10-18(15-17(19)2)16-20-12-9-14-25(21,22)23/h10-11,15,20H,3-9,12-14,16H2,1-2H3,(H2,21,22,23)
InChIKeyXLYRJDQGVYBNRH-UHFFFAOYSA-N
XLogP4.39
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.46
LogP ≤ 54.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anisol_B(2)', 'substructure': 'N/A'}, {'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-methyl-4-octoxyphenyl)methylamino]propylphosphonic acid?
The IUPAC name of 3-[(3-methyl-4-octoxyphenyl)methylamino]propylphosphonic acid (CID 10150372) is 3-[(3-methyl-4-octoxyphenyl)methylamino]propylphosphonic acid.
What is the SMILES notation for 3-[(3-methyl-4-octoxyphenyl)methylamino]propylphosphonic acid?
The canonical SMILES for 3-[(3-methyl-4-octoxyphenyl)methylamino]propylphosphonic acid is CCCCCCCCOc1ccc(CNCCCP(=O)(O)O)cc1C.
What is the InChIKey of 3-[(3-methyl-4-octoxyphenyl)methylamino]propylphosphonic acid?
The InChIKey is XLYRJDQGVYBNRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34NO4P/c1-3-4-5-6-7-8-13-24-19-11-10-18(15-17(19)2)16-20-12-9-14-25(21,22)23/h10-11,15,20H,3-9,12-14,16H2,1-2H3,(H2,21,22,23).
What are the key properties of 3-[(3-methyl-4-octoxyphenyl)methylamino]propylphosphonic acid?
3-[(3-methyl-4-octoxyphenyl)methylamino]propylphosphonic acid has a molecular weight of 371.46 g/mol, XLogP of 4.39, 14 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-methyl-4-octoxyphenyl)methylamino]propylphosphonic acid is sourced from PubChem (CID 10150372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).