3-[(3,5-dichloro-4-octoxyphenyl)methylamino]propylphosphonic acid

C18H30Cl2NO4P — CID 10151146

IUPAC3-[(3,5-dichloro-4-octoxyphenyl)methylamino]propylphosphonic acid
SMILESCCCCCCCCOc1c(Cl)cc(CNCCCP(=O)(O)O)cc1Cl
InChIInChI=1S/C18H30Cl2NO4P/c1-2-3-4-5-6-7-10-25-18-16(19)12-15(13-17(18)20)14-21-9-8-11-26(22,23)24/h12-13,21H,2-11,14H2,1H3,(H2,22,23,24)
InChIKeyVEAJEWXYGKUGPH-UHFFFAOYSA-N
MW426.32 g/mol
LogP5.39
Rot. Bonds14

About 3-[(3,5-dichloro-4-octoxyphenyl)methylamino]propylphosphonic acid

3-[(3,5-dichloro-4-octoxyphenyl)methylamino]propylphosphonic acid (PubChem CID 10151146) has the molecular formula C18H30Cl2NO4P and a molecular weight of 426.32 g/mol. Its IUPAC name is 3-[(3,5-dichloro-4-octoxyphenyl)methylamino]propylphosphonic acid.

Molecular Properties

Compound Name3-[(3,5-dichloro-4-octoxyphenyl)methylamino]propylphosphonic acid
PubChem CID10151146
Molecular FormulaC18H30Cl2NO4P
Molecular Weight426.32 g/mol
Exact Mass425.13
IUPAC Name3-[(3,5-dichloro-4-octoxyphenyl)methylamino]propylphosphonic acid
SMILESCCCCCCCCOc1c(Cl)cc(CNCCCP(=O)(O)O)cc1Cl
InChIInChI=1S/C18H30Cl2NO4P/c1-2-3-4-5-6-7-10-25-18-16(19)12-15(13-17(18)20)14-21-9-8-11-26(22,23)24/h12-13,21H,2-11,14H2,1H3,(H2,22,23,24)
InChIKeyVEAJEWXYGKUGPH-UHFFFAOYSA-N
XLogP5.39
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.32
LogP ≤ 55.39
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'}

Analyze 3-[(3,5-dichloro-4-octoxyphenyl)methylamino]propylphosphonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[(3,5-dichloro-4-octoxyphenyl)methylamino]propylphosphonic acid?
The IUPAC name of 3-[(3,5-dichloro-4-octoxyphenyl)methylamino]propylphosphonic acid (CID 10151146) is 3-[(3,5-dichloro-4-octoxyphenyl)methylamino]propylphosphonic acid.
What is the SMILES notation for 3-[(3,5-dichloro-4-octoxyphenyl)methylamino]propylphosphonic acid?
The canonical SMILES for 3-[(3,5-dichloro-4-octoxyphenyl)methylamino]propylphosphonic acid is CCCCCCCCOc1c(Cl)cc(CNCCCP(=O)(O)O)cc1Cl.
What is the InChIKey of 3-[(3,5-dichloro-4-octoxyphenyl)methylamino]propylphosphonic acid?
The InChIKey is VEAJEWXYGKUGPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30Cl2NO4P/c1-2-3-4-5-6-7-10-25-18-16(19)12-15(13-17(18)20)14-21-9-8-11-26(22,23)24/h12-13,21H,2-11,14H2,1H3,(H2,22,23,24).
What are the key properties of 3-[(3,5-dichloro-4-octoxyphenyl)methylamino]propylphosphonic acid?
3-[(3,5-dichloro-4-octoxyphenyl)methylamino]propylphosphonic acid has a molecular weight of 426.32 g/mol, XLogP of 5.39, 14 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,5-dichloro-4-octoxyphenyl)methylamino]propylphosphonic acid is sourced from PubChem (CID 10151146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).