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

C17H22NO2P — CID 11859810

IUPACN-[(3,5-dimethylphenoxy)-methylphosphoryl]-2,5-dimethylaniline
SMILESCc1cc(C)cc(O[P@@](C)(=O)Nc2cc(C)ccc2C)c1
InChIInChI=1S/C17H22NO2P/c1-12-6-7-15(4)17(11-12)18-21(5,19)20-16-9-13(2)8-14(3)10-16/h6-11H,1-5H3,(H,18,19)/t21-/m1/s1
InChIKeyBQLIRMYYVUOBKZ-OAQYLSRUSA-N
MW303.34 g/mol
LogP5.23
Rot. Bonds4

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

N-[(3,5-dimethylphenoxy)-methylphosphoryl]-2,5-dimethylaniline (PubChem CID 11859810) has the molecular formula C17H22NO2P and a molecular weight of 303.34 g/mol. Its IUPAC name is N-[(3,5-dimethylphenoxy)-methylphosphoryl]-2,5-dimethylaniline.

Molecular Properties

Compound NameN-[(3,5-dimethylphenoxy)-methylphosphoryl]-2,5-dimethylaniline
PubChem CID11859810
Molecular FormulaC17H22NO2P
Molecular Weight303.34 g/mol
Exact Mass303.14
IUPAC NameN-[(3,5-dimethylphenoxy)-methylphosphoryl]-2,5-dimethylaniline
SMILESCc1cc(C)cc(O[P@@](C)(=O)Nc2cc(C)ccc2C)c1
InChIInChI=1S/C17H22NO2P/c1-12-6-7-15(4)17(11-12)18-21(5,19)20-16-9-13(2)8-14(3)10-16/h6-11H,1-5H3,(H,18,19)/t21-/m1/s1
InChIKeyBQLIRMYYVUOBKZ-OAQYLSRUSA-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-bis(2,3-dimethylphenoxy)phosphoryl-2,5-dimethylaniline
CID 2313168
2-(3,5-dimethylphenoxy)-N-(2,5-dimethylphenyl)acetamide
CID 679981
2,5-dichloro-N-[(2-chloro-5-methylphenoxy)-methylphosphoryl]aniline
CID 3352310
1-[amino(methyl)phosphoryl]oxy-3,5-dimethylbenzene
CID 11864137
4-[chloro-(3,5-dimethylphenoxy)phosphoryl]oxy-1,2-dimethylbenzene
CID 102057999
N-[(4-chlorophenoxy)-methylphosphoryl]-4-methylaniline
CID 11860048
N-chloro-2,5-dimethylaniline
CID 141218472
N-bromo-2,5-dimethylaniline
CID 154170384
N-(2,5-dimethylphenyl)-2,6-dimethoxybenzamide
CID 2842934
2-methyl-N-[(2-methylanilino)-(4-methylphenoxy)phosphoryl]aniline
CID 139079164
(2,5-dimethylanilino) methanesulfonate
CID 174513773
N-(2,5-dimethylphenyl)formamide;methane
CID 143644510

Frequently Asked Questions

What is the IUPAC name of N-[(3,5-dimethylphenoxy)-methylphosphoryl]-2,5-dimethylaniline?
The IUPAC name of N-[(3,5-dimethylphenoxy)-methylphosphoryl]-2,5-dimethylaniline (CID 11859810) is N-[(3,5-dimethylphenoxy)-methylphosphoryl]-2,5-dimethylaniline.
What is the SMILES notation for N-[(3,5-dimethylphenoxy)-methylphosphoryl]-2,5-dimethylaniline?
The canonical SMILES for N-[(3,5-dimethylphenoxy)-methylphosphoryl]-2,5-dimethylaniline is Cc1cc(C)cc(O[P@@](C)(=O)Nc2cc(C)ccc2C)c1.
What is the InChIKey of N-[(3,5-dimethylphenoxy)-methylphosphoryl]-2,5-dimethylaniline?
The InChIKey is BQLIRMYYVUOBKZ-OAQYLSRUSA-N. The full InChI is InChI=1S/C17H22NO2P/c1-12-6-7-15(4)17(11-12)18-21(5,19)20-16-9-13(2)8-14(3)10-16/h6-11H,1-5H3,(H,18,19)/t21-/m1/s1.
What are the key properties of N-[(3,5-dimethylphenoxy)-methylphosphoryl]-2,5-dimethylaniline?
N-[(3,5-dimethylphenoxy)-methylphosphoryl]-2,5-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]-2,5-dimethylaniline is sourced from PubChem (CID 11859810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).