N-bis(2,3-dimethylphenoxy)phosphoryl-3-ethoxyaniline

C24H28NO4P — CID 2313141

IUPACN-bis(2,3-dimethylphenoxy)phosphoryl-3-ethoxyaniline
SMILESCCOc1cccc(NP(=O)(Oc2cccc(C)c2C)Oc2cccc(C)c2C)c1
InChIInChI=1S/C24H28NO4P/c1-6-27-22-13-9-12-21(16-22)25-30(26,28-23-14-7-10-17(2)19(23)4)29-24-15-8-11-18(3)20(24)5/h7-16H,6H2,1-5H3,(H,25,26)
InChIKeyXQUDUTAJXKXVON-UHFFFAOYSA-N
MW425.47 g/mol
LogP7.00
Rot. Bonds8

About N-bis(2,3-dimethylphenoxy)phosphoryl-3-ethoxyaniline

N-bis(2,3-dimethylphenoxy)phosphoryl-3-ethoxyaniline (PubChem CID 2313141) has the molecular formula C24H28NO4P and a molecular weight of 425.47 g/mol. Its IUPAC name is N-bis(2,3-dimethylphenoxy)phosphoryl-3-ethoxyaniline.

Molecular Properties

Compound NameN-bis(2,3-dimethylphenoxy)phosphoryl-3-ethoxyaniline
PubChem CID2313141
Molecular FormulaC24H28NO4P
Molecular Weight425.47 g/mol
Exact Mass425.18
IUPAC NameN-bis(2,3-dimethylphenoxy)phosphoryl-3-ethoxyaniline
SMILESCCOc1cccc(NP(=O)(Oc2cccc(C)c2C)Oc2cccc(C)c2C)c1
InChIInChI=1S/C24H28NO4P/c1-6-27-22-13-9-12-21(16-22)25-30(26,28-23-14-7-10-17(2)19(23)4)29-24-15-8-11-18(3)20(24)5/h7-16H,6H2,1-5H3,(H,25,26)
InChIKeyXQUDUTAJXKXVON-UHFFFAOYSA-N
XLogP7.00
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.47
LogP ≤ 57.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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
N-bis(2,3-dimethylphenoxy)phosphoryl-2,4-dimethylaniline
CID 2313169
N-bis(4-methylphenoxy)phosphoryl-3-hexoxyaniline
CID 2305279
N-(3-ethoxyphenyl)hydroxylamine
CID 13347158
2-(2,3-dimethylphenoxy)-N-(3-propoxyphenyl)acetamide
CID 17097883
N-[[[2-(2,3-dimethylphenoxy)acetyl]amino]carbamothioyl]-3-ethoxybenzamide
CID 17344063
2-amino-N-(3-ethoxyphenyl)-3-methylbenzamide
CID 61103168
N-(3-ethoxyphenyl)formamide
CID 57236062
N-tert-butyl-3-ethoxyaniline
CID 58745523
bis(2,3-dimethylphenyl) propyl phosphate
CID 154093147
3-ethoxy-N-[2-(2-methylphenoxy)propyl]aniline
CID 54800925
(2S)-2-(2,3-dimethylphenoxy)-N-[(3-ethoxyphenyl)methyl]propanamide
CID 99131504

Frequently Asked Questions

What is the IUPAC name of N-bis(2,3-dimethylphenoxy)phosphoryl-3-ethoxyaniline?
The IUPAC name of N-bis(2,3-dimethylphenoxy)phosphoryl-3-ethoxyaniline (CID 2313141) is N-bis(2,3-dimethylphenoxy)phosphoryl-3-ethoxyaniline.
What is the SMILES notation for N-bis(2,3-dimethylphenoxy)phosphoryl-3-ethoxyaniline?
The canonical SMILES for N-bis(2,3-dimethylphenoxy)phosphoryl-3-ethoxyaniline is CCOc1cccc(NP(=O)(Oc2cccc(C)c2C)Oc2cccc(C)c2C)c1.
What is the InChIKey of N-bis(2,3-dimethylphenoxy)phosphoryl-3-ethoxyaniline?
The InChIKey is XQUDUTAJXKXVON-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28NO4P/c1-6-27-22-13-9-12-21(16-22)25-30(26,28-23-14-7-10-17(2)19(23)4)29-24-15-8-11-18(3)20(24)5/h7-16H,6H2,1-5H3,(H,25,26).
What are the key properties of N-bis(2,3-dimethylphenoxy)phosphoryl-3-ethoxyaniline?
N-bis(2,3-dimethylphenoxy)phosphoryl-3-ethoxyaniline has a molecular weight of 425.47 g/mol, XLogP of 7.00, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-bis(2,3-dimethylphenoxy)phosphoryl-3-ethoxyaniline is sourced from PubChem (CID 2313141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).