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

C18H32NO3P — CID 10149985

IUPAC3-[(4-octylphenyl)methylamino]propylphosphonic acid
SMILESCCCCCCCCc1ccc(CNCCCP(=O)(O)O)cc1
InChIInChI=1S/C18H32NO3P/c1-2-3-4-5-6-7-9-17-10-12-18(13-11-17)16-19-14-8-15-23(20,21)22/h10-13,19H,2-9,14-16H2,1H3,(H2,20,21,22)
InChIKeyHXDPHSXYLHIVSE-UHFFFAOYSA-N
MW341.43 g/mol
LogP4.25
Rot. Bonds13

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

3-[(4-octylphenyl)methylamino]propylphosphonic acid (PubChem CID 10149985) has the molecular formula C18H32NO3P and a molecular weight of 341.43 g/mol. Its IUPAC name is 3-[(4-octylphenyl)methylamino]propylphosphonic acid.

Molecular Properties

Compound Name3-[(4-octylphenyl)methylamino]propylphosphonic acid
PubChem CID10149985
Molecular FormulaC18H32NO3P
Molecular Weight341.43 g/mol
Exact Mass341.21
IUPAC Name3-[(4-octylphenyl)methylamino]propylphosphonic acid
SMILESCCCCCCCCc1ccc(CNCCCP(=O)(O)O)cc1
InChIInChI=1S/C18H32NO3P/c1-2-3-4-5-6-7-9-17-10-12-18(13-11-17)16-19-14-8-15-23(20,21)22/h10-13,19H,2-9,14-16H2,1H3,(H2,20,21,22)
InChIKeyHXDPHSXYLHIVSE-UHFFFAOYSA-N
XLogP4.25
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.43
LogP ≤ 54.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze 3-[(4-octylphenyl)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-[(4-octylphenyl)methylamino]propylphosphonic acid?
The IUPAC name of 3-[(4-octylphenyl)methylamino]propylphosphonic acid (CID 10149985) is 3-[(4-octylphenyl)methylamino]propylphosphonic acid.
What is the SMILES notation for 3-[(4-octylphenyl)methylamino]propylphosphonic acid?
The canonical SMILES for 3-[(4-octylphenyl)methylamino]propylphosphonic acid is CCCCCCCCc1ccc(CNCCCP(=O)(O)O)cc1.
What is the InChIKey of 3-[(4-octylphenyl)methylamino]propylphosphonic acid?
The InChIKey is HXDPHSXYLHIVSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32NO3P/c1-2-3-4-5-6-7-9-17-10-12-18(13-11-17)16-19-14-8-15-23(20,21)22/h10-13,19H,2-9,14-16H2,1H3,(H2,20,21,22).
What are the key properties of 3-[(4-octylphenyl)methylamino]propylphosphonic acid?
3-[(4-octylphenyl)methylamino]propylphosphonic acid has a molecular weight of 341.43 g/mol, XLogP of 4.25, 13 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-octylphenyl)methylamino]propylphosphonic acid is sourced from PubChem (CID 10149985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).