N-[(3,5-dimethylphenoxy)-methylphosphoryl]-2,4-dimethylaniline

C17H22NO2P — CID 752258

IUPACN-[(3,5-dimethylphenoxy)-methylphosphoryl]-2,4-dimethylaniline
SMILESCc1cc(C)cc(OP(C)(=O)Nc2ccc(C)cc2C)c1
InChIInChI=1S/C17H22NO2P/c1-12-6-7-17(15(4)9-12)18-21(5,19)20-16-10-13(2)8-14(3)11-16/h6-11H,1-5H3,(H,18,19)
InChIKeyVJBKLXUZYMCPJF-UHFFFAOYSA-N
MW303.34 g/mol
LogP5.23
Rot. Bonds4

About N-[(3,5-dimethylphenoxy)-methylphosphoryl]-2,4-dimethylaniline

N-[(3,5-dimethylphenoxy)-methylphosphoryl]-2,4-dimethylaniline (PubChem CID 752258) has the molecular formula C17H22NO2P and a molecular weight of 303.34 g/mol. Its IUPAC name is N-[(3,5-dimethylphenoxy)-methylphosphoryl]-2,4-dimethylaniline.

Molecular Properties

Compound NameN-[(3,5-dimethylphenoxy)-methylphosphoryl]-2,4-dimethylaniline
PubChem CID752258
Molecular FormulaC17H22NO2P
Molecular Weight303.34 g/mol
Exact Mass303.14
IUPAC NameN-[(3,5-dimethylphenoxy)-methylphosphoryl]-2,4-dimethylaniline
SMILESCc1cc(C)cc(OP(C)(=O)Nc2ccc(C)cc2C)c1
InChIInChI=1S/C17H22NO2P/c1-12-6-7-17(15(4)9-12)18-21(5,19)20-16-10-13(2)8-14(3)11-16/h6-11H,1-5H3,(H,18,19)
InChIKeyVJBKLXUZYMCPJF-UHFFFAOYSA-N
XLogP5.23
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500303.34
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[(3,5-dimethylphenoxy)-methylphosphoryl]-4-(trifluoromethylsulfanyl)aniline
CID 1871508
N-diphenoxyphosphoryl-2,3-dimethylaniline
CID 2313167
2-methoxyphenyl N-(2,4-dimethylphenyl)-P-methylphosphonamidoate
CID 813815
N-bis(2-fluorophenoxy)phosphoryl-2-methylaniline
CID 1618088
Bis(3-methylphenyl) (4-fluorophenyl)amidophosphate
CID 2067177
N-bis(2-fluorophenoxy)phosphoryl-4-methylaniline
CID 2244588
4-methyl-N-[(4-methylanilino)-phenoxyphosphoryl]aniline
CID 2305212
3,5-dimethylphenyl P-methyl-N-[3-(trifluoromethyl)phenyl]phosphonamidoate
CID 781151
phenyl N-(2,4-dimethylphenyl)-P-methylphosphonamidoate
CID 785427
phenyl N-(2,5-dimethylphenyl)-P-methylphosphonamidoate
CID 785590
N-bis(2-fluorophenoxy)phosphoryl-4-ethylaniline
CID 2272797
N-diphenoxyphosphoryl-2,5-dimethylaniline
CID 2305273

Frequently Asked Questions

What is the IUPAC name of N-[(3,5-dimethylphenoxy)-methylphosphoryl]-2,4-dimethylaniline?
The IUPAC name of N-[(3,5-dimethylphenoxy)-methylphosphoryl]-2,4-dimethylaniline (CID 752258) is N-[(3,5-dimethylphenoxy)-methylphosphoryl]-2,4-dimethylaniline.
What is the SMILES notation for N-[(3,5-dimethylphenoxy)-methylphosphoryl]-2,4-dimethylaniline?
The canonical SMILES for N-[(3,5-dimethylphenoxy)-methylphosphoryl]-2,4-dimethylaniline is Cc1cc(C)cc(OP(C)(=O)Nc2ccc(C)cc2C)c1.
What is the InChIKey of N-[(3,5-dimethylphenoxy)-methylphosphoryl]-2,4-dimethylaniline?
The InChIKey is VJBKLXUZYMCPJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22NO2P/c1-12-6-7-17(15(4)9-12)18-21(5,19)20-16-10-13(2)8-14(3)11-16/h6-11H,1-5H3,(H,18,19).
What are the key properties of N-[(3,5-dimethylphenoxy)-methylphosphoryl]-2,4-dimethylaniline?
N-[(3,5-dimethylphenoxy)-methylphosphoryl]-2,4-dimethylaniline has a molecular weight of 303.34 g/mol, XLogP of 5.23, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,5-dimethylphenoxy)-methylphosphoryl]-2,4-dimethylaniline is sourced from PubChem (CID 752258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).