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

C19H34NO3P — CID 11725751

IUPAC3-[(4-nonylphenyl)methylamino]propylphosphonic acid
SMILESCCCCCCCCCc1ccc(CNCCCP(=O)(O)O)cc1
InChIInChI=1S/C19H34NO3P/c1-2-3-4-5-6-7-8-10-18-11-13-19(14-12-18)17-20-15-9-16-24(21,22)23/h11-14,20H,2-10,15-17H2,1H3,(H2,21,22,23)
InChIKeyIYOGKTIRIRHPOH-UHFFFAOYSA-N
MW355.46 g/mol
LogP4.64
Rot. Bonds14

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

3-[(4-nonylphenyl)methylamino]propylphosphonic acid (PubChem CID 11725751) has the molecular formula C19H34NO3P and a molecular weight of 355.46 g/mol. Its IUPAC name is 3-[(4-nonylphenyl)methylamino]propylphosphonic acid.

Molecular Properties

Compound Name3-[(4-nonylphenyl)methylamino]propylphosphonic acid
PubChem CID11725751
Molecular FormulaC19H34NO3P
Molecular Weight355.46 g/mol
Exact Mass355.23
IUPAC Name3-[(4-nonylphenyl)methylamino]propylphosphonic acid
SMILESCCCCCCCCCc1ccc(CNCCCP(=O)(O)O)cc1
InChIInChI=1S/C19H34NO3P/c1-2-3-4-5-6-7-8-10-18-11-13-19(14-12-18)17-20-15-9-16-24(21,22)23/h11-14,20H,2-10,15-17H2,1H3,(H2,21,22,23)
InChIKeyIYOGKTIRIRHPOH-UHFFFAOYSA-N
XLogP4.64
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.46
LogP ≤ 54.64
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'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-nonylphenyl)methylamino]propylphosphonic acid?
The IUPAC name of 3-[(4-nonylphenyl)methylamino]propylphosphonic acid (CID 11725751) is 3-[(4-nonylphenyl)methylamino]propylphosphonic acid.
What is the SMILES notation for 3-[(4-nonylphenyl)methylamino]propylphosphonic acid?
The canonical SMILES for 3-[(4-nonylphenyl)methylamino]propylphosphonic acid is CCCCCCCCCc1ccc(CNCCCP(=O)(O)O)cc1.
What is the InChIKey of 3-[(4-nonylphenyl)methylamino]propylphosphonic acid?
The InChIKey is IYOGKTIRIRHPOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34NO3P/c1-2-3-4-5-6-7-8-10-18-11-13-19(14-12-18)17-20-15-9-16-24(21,22)23/h11-14,20H,2-10,15-17H2,1H3,(H2,21,22,23).
What are the key properties of 3-[(4-nonylphenyl)methylamino]propylphosphonic acid?
3-[(4-nonylphenyl)methylamino]propylphosphonic acid has a molecular weight of 355.46 g/mol, XLogP of 4.64, 14 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-nonylphenyl)methylamino]propylphosphonic acid is sourced from PubChem (CID 11725751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).