[(2,4-dimethylphenyl)-(4-ethylanilino)methyl]phosphonic acid

C17H22NO3P — CID 42948670

IUPAC[(2,4-dimethylphenyl)-(4-ethylanilino)methyl]phosphonic acid
SMILESCCc1ccc(NC(c2ccc(C)cc2C)P(=O)(O)O)cc1
InChIInChI=1S/C17H22NO3P/c1-4-14-6-8-15(9-7-14)18-17(22(19,20)21)16-10-5-12(2)11-13(16)3/h5-11,17-18H,4H2,1-3H3,(H2,19,20,21)
InChIKeyZRNHPTWDBAZALF-UHFFFAOYSA-N
MW319.34 g/mol
LogP4.15
Rot. Bonds5

About [(2,4-dimethylphenyl)-(4-ethylanilino)methyl]phosphonic acid

[(2,4-dimethylphenyl)-(4-ethylanilino)methyl]phosphonic acid (PubChem CID 42948670) has the molecular formula C17H22NO3P and a molecular weight of 319.34 g/mol. Its IUPAC name is [(2,4-dimethylphenyl)-(4-ethylanilino)methyl]phosphonic acid.

Molecular Properties

Compound Name[(2,4-dimethylphenyl)-(4-ethylanilino)methyl]phosphonic acid
PubChem CID42948670
Molecular FormulaC17H22NO3P
Molecular Weight319.34 g/mol
Exact Mass319.13
IUPAC Name[(2,4-dimethylphenyl)-(4-ethylanilino)methyl]phosphonic acid
SMILESCCc1ccc(NC(c2ccc(C)cc2C)P(=O)(O)O)cc1
InChIInChI=1S/C17H22NO3P/c1-4-14-6-8-15(9-7-14)18-17(22(19,20)21)16-10-5-12(2)11-13(16)3/h5-11,17-18H,4H2,1-3H3,(H2,19,20,21)
InChIKeyZRNHPTWDBAZALF-UHFFFAOYSA-N
XLogP4.15
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.34
LogP ≤ 54.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[1-(2,4-dimethylphenyl)ethyl]-4-ethylaniline
CID 43098508
N-(2,4-dimethylphenyl)-2-(4-ethylanilino)propanamide
CID 46757541
N-[(2,4-dimethylphenyl)-(4-ethylphenyl)methyl]propan-1-amine
CID 43495516
4-ethyl-N-[1-(2,4,6-trimethylphenyl)ethyl]aniline
CID 43109583
N-[(2,4-dimethylphenyl)-(4-ethylphenyl)methyl]ethanamine
CID 43489966
1-(2,4-dimethylphenyl)-N-ethyl-2-(4-ethylphenyl)ethanamine
CID 115803668
4-ethyl-N-[1-(2-methoxy-4-methylphenyl)ethyl]aniline
CID 43764329
1-(2,4-dimethylphenyl)-2-(4-ethylanilino)ethanone
CID 94278555
bis(2,4-dimethylphenyl)methyl dihydrogen phosphate
CID 69050397
N-(2,4-dimethylphenyl)-2-(4-ethylanilino)acetamide
CID 7636771
N-[2-(4-ethylanilino)-2-oxoethyl]-2-(3-methylphenyl)acetamide
CID 112996808
(2R)-N-(2,5-dimethylphenyl)-2-(4-ethylanilino)-2-phenylacetamide
CID 7928697

Frequently Asked Questions

What is the IUPAC name of [(2,4-dimethylphenyl)-(4-ethylanilino)methyl]phosphonic acid?
The IUPAC name of [(2,4-dimethylphenyl)-(4-ethylanilino)methyl]phosphonic acid (CID 42948670) is [(2,4-dimethylphenyl)-(4-ethylanilino)methyl]phosphonic acid.
What is the SMILES notation for [(2,4-dimethylphenyl)-(4-ethylanilino)methyl]phosphonic acid?
The canonical SMILES for [(2,4-dimethylphenyl)-(4-ethylanilino)methyl]phosphonic acid is CCc1ccc(NC(c2ccc(C)cc2C)P(=O)(O)O)cc1.
What is the InChIKey of [(2,4-dimethylphenyl)-(4-ethylanilino)methyl]phosphonic acid?
The InChIKey is ZRNHPTWDBAZALF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22NO3P/c1-4-14-6-8-15(9-7-14)18-17(22(19,20)21)16-10-5-12(2)11-13(16)3/h5-11,17-18H,4H2,1-3H3,(H2,19,20,21).
What are the key properties of [(2,4-dimethylphenyl)-(4-ethylanilino)methyl]phosphonic acid?
[(2,4-dimethylphenyl)-(4-ethylanilino)methyl]phosphonic acid has a molecular weight of 319.34 g/mol, XLogP of 4.15, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2,4-dimethylphenyl)-(4-ethylanilino)methyl]phosphonic acid is sourced from PubChem (CID 42948670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).