3-[[4-fluoro-5-(6-phenylhexyl)-2-pyridinyl]methylamino]propylphosphonic acid

C21H30FN2O3P — CID 78322668

IUPAC3-[[4-fluoro-5-(6-phenylhexyl)-2-pyridinyl]methylamino]propylphosphonic acid
SMILESO=P(O)(O)CCCNCc1cc(F)c(CCCCCCc2ccccc2)cn1
InChIInChI=1S/C21H30FN2O3P/c22-21-15-20(17-23-13-8-14-28(25,26)27)24-16-19(21)12-7-2-1-4-9-18-10-5-3-6-11-18/h3,5-6,10-11,15-16,23H,1-2,4,7-9,12-14,17H2,(H2,25,26,27)
InChIKeyAADMYHOMJYRDIL-UHFFFAOYSA-N
MW408.45 g/mol
LogP4.22
Rot. Bonds13

About 3-[[4-fluoro-5-(6-phenylhexyl)-2-pyridinyl]methylamino]propylphosphonic acid

3-[[4-fluoro-5-(6-phenylhexyl)-2-pyridinyl]methylamino]propylphosphonic acid (PubChem CID 78322668) has the molecular formula C21H30FN2O3P and a molecular weight of 408.45 g/mol. Its IUPAC name is 3-[[4-fluoro-5-(6-phenylhexyl)-2-pyridinyl]methylamino]propylphosphonic acid.

Molecular Properties

Compound Name3-[[4-fluoro-5-(6-phenylhexyl)-2-pyridinyl]methylamino]propylphosphonic acid
PubChem CID78322668
Molecular FormulaC21H30FN2O3P
Molecular Weight408.45 g/mol
Exact Mass408.20
IUPAC Name3-[[4-fluoro-5-(6-phenylhexyl)-2-pyridinyl]methylamino]propylphosphonic acid
SMILESO=P(O)(O)CCCNCc1cc(F)c(CCCCCCc2ccccc2)cn1
InChIInChI=1S/C21H30FN2O3P/c22-21-15-20(17-23-13-8-14-28(25,26)27)24-16-19(21)12-7-2-1-4-9-18-10-5-3-6-11-18/h3,5-6,10-11,15-16,23H,1-2,4,7-9,12-14,17H2,(H2,25,26,27)
InChIKeyAADMYHOMJYRDIL-UHFFFAOYSA-N
XLogP4.22
TPSA82.45 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.45
LogP ≤ 54.22
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'}

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Related Compounds

N-Desmethylpheniramine
CID 161283
1-(1-Phenyl-2-(pyridin-2-yl)ethyl)piperazine
CID 44414862
1-(1-Phenyl-2-(pyridin-4-yl)ethyl)piperazine
CID 44414874
[(5-Phenylpyridin-2-Yl)methyl]phosphonic Acid
CID 50897581
n-Benzyl-2-(pyridin-2-yl)ethanamine
CID 238354
Benzyl-pyridin-2-ylmethyl-amine
CID 795879
2-Pyridinemethanamine, N-((4-(1,4,7-triazacyclotetradec-4-ylmethyl)phenyl)methyl)-
CID 462935
2-Fluoro-5-(5-propylpyridin-2-yl)aniline
CID 837868
1-[4-[(11,11-difluoro-1,4,7-triazacyclotetradec-4-yl)methyl]phenyl]-N-(2-pyridylmethyl)methanamine
CID 20610198
3-fluoro-N-[[6-[(3-fluoroanilino)methyl]-3-pyridinyl]methyl]aniline
CID 134135695
N-Didesmethylpheniramine
CID 161284
{3-[(5,6-Diphenylpyridin-2-ylmethyl)-amino]-propyl}-phosphonic Acid
CID 44234513

Frequently Asked Questions

What is the IUPAC name of 3-[[4-fluoro-5-(6-phenylhexyl)-2-pyridinyl]methylamino]propylphosphonic acid?
The IUPAC name of 3-[[4-fluoro-5-(6-phenylhexyl)-2-pyridinyl]methylamino]propylphosphonic acid (CID 78322668) is 3-[[4-fluoro-5-(6-phenylhexyl)-2-pyridinyl]methylamino]propylphosphonic acid.
What is the SMILES notation for 3-[[4-fluoro-5-(6-phenylhexyl)-2-pyridinyl]methylamino]propylphosphonic acid?
The canonical SMILES for 3-[[4-fluoro-5-(6-phenylhexyl)-2-pyridinyl]methylamino]propylphosphonic acid is O=P(O)(O)CCCNCc1cc(F)c(CCCCCCc2ccccc2)cn1.
What is the InChIKey of 3-[[4-fluoro-5-(6-phenylhexyl)-2-pyridinyl]methylamino]propylphosphonic acid?
The InChIKey is AADMYHOMJYRDIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30FN2O3P/c22-21-15-20(17-23-13-8-14-28(25,26)27)24-16-19(21)12-7-2-1-4-9-18-10-5-3-6-11-18/h3,5-6,10-11,15-16,23H,1-2,4,7-9,12-14,17H2,(H2,25,26,27).
What are the key properties of 3-[[4-fluoro-5-(6-phenylhexyl)-2-pyridinyl]methylamino]propylphosphonic acid?
3-[[4-fluoro-5-(6-phenylhexyl)-2-pyridinyl]methylamino]propylphosphonic acid has a molecular weight of 408.45 g/mol, XLogP of 4.22, 13 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-fluoro-5-(6-phenylhexyl)-2-pyridinyl]methylamino]propylphosphonic acid is sourced from PubChem (CID 78322668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).