[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylanilino]methylphosphonic acid

C19H26NO4P — CID 15942413

IUPAC[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylanilino]methylphosphonic acid
SMILESCc1cc(NCP(=O)(O)O)cc(C)c1Cc1ccc(O)c(C(C)C)c1
InChIInChI=1S/C19H26NO4P/c1-12(2)17-9-15(5-6-19(17)21)10-18-13(3)7-16(8-14(18)4)20-11-25(22,23)24/h5-9,12,20-21H,10-11H2,1-4H3,(H2,22,23,24)
InChIKeyJSSKTVXZGDRQIS-UHFFFAOYSA-N
MW363.39 g/mol
LogP4.27
Rot. Bonds6

About [4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylanilino]methylphosphonic acid

[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylanilino]methylphosphonic acid (PubChem CID 15942413) has the molecular formula C19H26NO4P and a molecular weight of 363.39 g/mol. Its IUPAC name is [4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylanilino]methylphosphonic acid.

Molecular Properties

Compound Name[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylanilino]methylphosphonic acid
PubChem CID15942413
Molecular FormulaC19H26NO4P
Molecular Weight363.39 g/mol
Exact Mass363.16
IUPAC Name[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylanilino]methylphosphonic acid
SMILESCc1cc(NCP(=O)(O)O)cc(C)c1Cc1ccc(O)c(C(C)C)c1
InChIInChI=1S/C19H26NO4P/c1-12(2)17-9-15(5-6-19(17)21)10-18-13(3)7-16(8-14(18)4)20-11-25(22,23)24/h5-9,12,20-21H,10-11H2,1-4H3,(H2,22,23,24)
InChIKeyJSSKTVXZGDRQIS-UHFFFAOYSA-N
XLogP4.27
TPSA89.79 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.39
LogP ≤ 54.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

fluoromethyl-[[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenyl]methyl]phosphinic acid
CID 15941716
[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenyl] dihydrogen phosphate
CID 67041718
[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenyl]sulfonylmethylphosphonic acid
CID 15942558
4-[[4-(aminomethyl)-2,6-dimethylphenyl]methyl]-2-propan-2-ylphenol
CID 67041844
4-[[4-(dichlorophosphorylmethoxy)-2,6-dimethylphenyl]methyl]-2-propan-2-ylphenol
CID 162464815
N,N-bis[(2,4-dimethyl-3-oxopentan-2-yl)amino]-[[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenyl]methyl]phosphonamidic acid
CID 68534477
[2-hydroxy-2-[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenyl]ethyl]-propylphosphinic acid
CID 68954892
N-ethyl-2-[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]acetamide
CID 134249644
2-(2,2-dimethylpropanoyloxy)ethyl-[2-[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenyl]ethyl]phosphinic acid
CID 68534431
[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenyl]methyl-N,N-bis[2-methylpropanoyl(propan-2-yl)amino]phosphonamidic acid
CID 68957710
4-[[4-[fluoro-[methyl(propoxy)phosphoryl]methyl]-2,6-dimethylphenyl]methyl]-2-propan-2-ylphenol
CID 174560749
propan-2-yl 2-[[[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]methyl-[(3-methyl-1-oxo-1-propan-2-yloxybutan-2-yl)amino]phosphoryl]amino]-3-methylbutanoate
CID 71038672

Frequently Asked Questions

What is the IUPAC name of [4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylanilino]methylphosphonic acid?
The IUPAC name of [4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylanilino]methylphosphonic acid (CID 15942413) is [4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylanilino]methylphosphonic acid.
What is the SMILES notation for [4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylanilino]methylphosphonic acid?
The canonical SMILES for [4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylanilino]methylphosphonic acid is Cc1cc(NCP(=O)(O)O)cc(C)c1Cc1ccc(O)c(C(C)C)c1.
What is the InChIKey of [4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylanilino]methylphosphonic acid?
The InChIKey is JSSKTVXZGDRQIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26NO4P/c1-12(2)17-9-15(5-6-19(17)21)10-18-13(3)7-16(8-14(18)4)20-11-25(22,23)24/h5-9,12,20-21H,10-11H2,1-4H3,(H2,22,23,24).
What are the key properties of [4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylanilino]methylphosphonic acid?
[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylanilino]methylphosphonic acid has a molecular weight of 363.39 g/mol, XLogP of 4.27, 6 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylanilino]methylphosphonic acid is sourced from PubChem (CID 15942413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).