[2-hydroxy-3-[(4-nonylphenyl)methylamino]propyl]phosphonic acid

C19H34NO4P — CID 59691795

IUPAC[2-hydroxy-3-[(4-nonylphenyl)methylamino]propyl]phosphonic acid
SMILESCCCCCCCCCc1ccc(CNCC(O)CP(=O)(O)O)cc1
InChIInChI=1S/C19H34NO4P/c1-2-3-4-5-6-7-8-9-17-10-12-18(13-11-17)14-20-15-19(21)16-25(22,23)24/h10-13,19-21H,2-9,14-16H2,1H3,(H2,22,23,24)
InChIKeyPVRWQKPUVYIXTI-UHFFFAOYSA-N
MW371.46 g/mol
LogP3.61
Rot. Bonds14

About [2-hydroxy-3-[(4-nonylphenyl)methylamino]propyl]phosphonic acid

[2-hydroxy-3-[(4-nonylphenyl)methylamino]propyl]phosphonic acid (PubChem CID 59691795) has the molecular formula C19H34NO4P and a molecular weight of 371.46 g/mol. Its IUPAC name is [2-hydroxy-3-[(4-nonylphenyl)methylamino]propyl]phosphonic acid.

Molecular Properties

Compound Name[2-hydroxy-3-[(4-nonylphenyl)methylamino]propyl]phosphonic acid
PubChem CID59691795
Molecular FormulaC19H34NO4P
Molecular Weight371.46 g/mol
Exact Mass371.22
IUPAC Name[2-hydroxy-3-[(4-nonylphenyl)methylamino]propyl]phosphonic acid
SMILESCCCCCCCCCc1ccc(CNCC(O)CP(=O)(O)O)cc1
InChIInChI=1S/C19H34NO4P/c1-2-3-4-5-6-7-8-9-17-10-12-18(13-11-17)14-20-15-19(21)16-25(22,23)24/h10-13,19-21H,2-9,14-16H2,1H3,(H2,22,23,24)
InChIKeyPVRWQKPUVYIXTI-UHFFFAOYSA-N
XLogP3.61
TPSA89.79 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.46
LogP ≤ 53.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [2-hydroxy-3-[(4-nonylphenyl)methylamino]propyl]phosphonic acid with MolForge

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

Launch Full Analysis

Related Compounds

[[(4-dodecylphenyl)methylamino]-phosphonomethyl]phosphonic acid
CID 21278710
1-hydroxyethyl-[3-[(4-nonylphenyl)methylamino]propyl]phosphinic acid
CID 59691756
3-fluoro-4-[(4-nonylphenyl)methylamino]butanoic acid
CID 10125882
formaldehyde;methanol;N-[(4-nonylphenyl)methyl]butan-1-amine;propan-2-ol
CID 142267298
[(4-heptylanilino)-phosphonomethyl]phosphonic acid
CID 5277463
3-[(4-hexylphenyl)methylamino]propanoyl-trihydroxyphosphanium
CID 123781472
formaldehyde;methanol;N-[(4-nonylphenyl)methyl]butan-1-amine
CID 142267456
formaldehyde;N-[(4-heptylphenyl)methyl]butan-1-amine;methanol
CID 142267281
1-(benzylamino)decan-2-ol
CID 42614665
(2S)-1-(benzylamino)dodecan-2-ol
CID 98082078
1-(benzylamino)octan-2-ol
CID 71341698
tris(4-nonylphenol);phosphoric acid
CID 71361187

Frequently Asked Questions

What is the IUPAC name of [2-hydroxy-3-[(4-nonylphenyl)methylamino]propyl]phosphonic acid?
The IUPAC name of [2-hydroxy-3-[(4-nonylphenyl)methylamino]propyl]phosphonic acid (CID 59691795) is [2-hydroxy-3-[(4-nonylphenyl)methylamino]propyl]phosphonic acid.
What is the SMILES notation for [2-hydroxy-3-[(4-nonylphenyl)methylamino]propyl]phosphonic acid?
The canonical SMILES for [2-hydroxy-3-[(4-nonylphenyl)methylamino]propyl]phosphonic acid is CCCCCCCCCc1ccc(CNCC(O)CP(=O)(O)O)cc1.
What is the InChIKey of [2-hydroxy-3-[(4-nonylphenyl)methylamino]propyl]phosphonic acid?
The InChIKey is PVRWQKPUVYIXTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34NO4P/c1-2-3-4-5-6-7-8-9-17-10-12-18(13-11-17)14-20-15-19(21)16-25(22,23)24/h10-13,19-21H,2-9,14-16H2,1H3,(H2,22,23,24).
What are the key properties of [2-hydroxy-3-[(4-nonylphenyl)methylamino]propyl]phosphonic acid?
[2-hydroxy-3-[(4-nonylphenyl)methylamino]propyl]phosphonic acid has a molecular weight of 371.46 g/mol, XLogP of 3.61, 14 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-hydroxy-3-[(4-nonylphenyl)methylamino]propyl]phosphonic acid is sourced from PubChem (CID 59691795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).