4-[[4-(diethoxyphosphorylmethoxy)-2,6-dimethylphenyl]methyl]-2-propan-2-ylaniline

C23H34NO4P — CID 91146658

IUPAC4-[[4-(diethoxyphosphorylmethoxy)-2,6-dimethylphenyl]methyl]-2-propan-2-ylaniline
SMILESCCOP(=O)(COc1cc(C)c(Cc2ccc(N)c(C(C)C)c2)c(C)c1)OCC
InChIInChI=1S/C23H34NO4P/c1-7-27-29(25,28-8-2)15-26-20-11-17(5)22(18(6)12-20)14-19-9-10-23(24)21(13-19)16(3)4/h9-13,16H,7-8,14-15,24H2,1-6H3
InChIKeyJHOSXWRLEORNOK-UHFFFAOYSA-N
MW419.50 g/mol
LogP6.20
Rot. Bonds10

About 4-[[4-(diethoxyphosphorylmethoxy)-2,6-dimethylphenyl]methyl]-2-propan-2-ylaniline

4-[[4-(diethoxyphosphorylmethoxy)-2,6-dimethylphenyl]methyl]-2-propan-2-ylaniline (PubChem CID 91146658) has the molecular formula C23H34NO4P and a molecular weight of 419.50 g/mol. Its IUPAC name is 4-[[4-(diethoxyphosphorylmethoxy)-2,6-dimethylphenyl]methyl]-2-propan-2-ylaniline.

Molecular Properties

Compound Name4-[[4-(diethoxyphosphorylmethoxy)-2,6-dimethylphenyl]methyl]-2-propan-2-ylaniline
PubChem CID91146658
Molecular FormulaC23H34NO4P
Molecular Weight419.50 g/mol
Exact Mass419.22
IUPAC Name4-[[4-(diethoxyphosphorylmethoxy)-2,6-dimethylphenyl]methyl]-2-propan-2-ylaniline
SMILESCCOP(=O)(COc1cc(C)c(Cc2ccc(N)c(C(C)C)c2)c(C)c1)OCC
InChIInChI=1S/C23H34NO4P/c1-7-27-29(25,28-8-2)15-26-20-11-17(5)22(18(6)12-20)14-19-9-10-23(24)21(13-19)16(3)4/h9-13,16H,7-8,14-15,24H2,1-6H3
InChIKeyJHOSXWRLEORNOK-UHFFFAOYSA-N
XLogP6.20
TPSA70.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.50
LogP ≤ 56.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-[(4-amino-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenyl]peroxy-pentan-3-ylphosphinic acid
CID 90724788
4-[[4-(diethoxyphosphorylmethoxy)-2,6-dimethylphenyl]methyl]-2-[(4-fluorophenyl)methyl]phenol
CID 90747684
N-[5-[[4-(diethoxyphosphorylmethoxy)-2,6-dimethylphenyl]methyl]-2-hydroxyphenyl]methanesulfonamide
CID 91269347
4-[[4-(dichlorophosphorylmethoxy)-2,6-dimethylphenyl]methyl]-2-propan-2-ylphenol
CID 162464815
ethane;[4-[(4-fluoro-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]methylphosphonic acid
CID 143340369
2-diethoxyphosphoryl-1-[4-[(4-fluoro-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenyl]ethanol
CID 87087405
[3,5-dimethyl-4-[[3-propan-2-yl-4-tri(propan-2-yl)silyloxyphenyl]methyl]phenoxy]methylphosphonic acid
CID 68814131
1-amino-3-[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]propan-2-one
CID 159565620
2-benzyl-4-[[2,6-dimethyl-4-(phosphonatomethoxy)phenyl]methyl]phenol;[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]methyl-methylphosphinate
CID 159636615
[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenyl] dihydrogen phosphate
CID 67041718
ethyl 2-[[[(2-ethoxy-2-hydroxyethyl)amino]-[[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]methyl]phosphoryl]amino]acetate
CID 143340343
6-[[4-(diethoxyphosphorylmethoxy)-2,6-dimethylphenyl]methyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one
CID 175973673

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(diethoxyphosphorylmethoxy)-2,6-dimethylphenyl]methyl]-2-propan-2-ylaniline?
The IUPAC name of 4-[[4-(diethoxyphosphorylmethoxy)-2,6-dimethylphenyl]methyl]-2-propan-2-ylaniline (CID 91146658) is 4-[[4-(diethoxyphosphorylmethoxy)-2,6-dimethylphenyl]methyl]-2-propan-2-ylaniline.
What is the SMILES notation for 4-[[4-(diethoxyphosphorylmethoxy)-2,6-dimethylphenyl]methyl]-2-propan-2-ylaniline?
The canonical SMILES for 4-[[4-(diethoxyphosphorylmethoxy)-2,6-dimethylphenyl]methyl]-2-propan-2-ylaniline is CCOP(=O)(COc1cc(C)c(Cc2ccc(N)c(C(C)C)c2)c(C)c1)OCC.
What is the InChIKey of 4-[[4-(diethoxyphosphorylmethoxy)-2,6-dimethylphenyl]methyl]-2-propan-2-ylaniline?
The InChIKey is JHOSXWRLEORNOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34NO4P/c1-7-27-29(25,28-8-2)15-26-20-11-17(5)22(18(6)12-20)14-19-9-10-23(24)21(13-19)16(3)4/h9-13,16H,7-8,14-15,24H2,1-6H3.
What are the key properties of 4-[[4-(diethoxyphosphorylmethoxy)-2,6-dimethylphenyl]methyl]-2-propan-2-ylaniline?
4-[[4-(diethoxyphosphorylmethoxy)-2,6-dimethylphenyl]methyl]-2-propan-2-ylaniline has a molecular weight of 419.50 g/mol, XLogP of 6.20, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(diethoxyphosphorylmethoxy)-2,6-dimethylphenyl]methyl]-2-propan-2-ylaniline is sourced from PubChem (CID 91146658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).