N-[(2,5-dimethoxyphenyl)-di(propan-2-yloxy)phosphorylmethyl]aniline

C21H30NO5P — CID 3287665

IUPACN-[(2,5-dimethoxyphenyl)-di(propan-2-yloxy)phosphorylmethyl]aniline
SMILESCOc1ccc(OC)c(C(Nc2ccccc2)P(=O)(OC(C)C)OC(C)C)c1
InChIInChI=1S/C21H30NO5P/c1-15(2)26-28(23,27-16(3)4)21(22-17-10-8-7-9-11-17)19-14-18(24-5)12-13-20(19)25-6/h7-16,21-22H,1-6H3
InChIKeyQUUJCYCJKQGYDU-UHFFFAOYSA-N
MW407.45 g/mol
LogP5.86
Rot. Bonds10

About N-[(2,5-dimethoxyphenyl)-di(propan-2-yloxy)phosphorylmethyl]aniline

N-[(2,5-dimethoxyphenyl)-di(propan-2-yloxy)phosphorylmethyl]aniline (PubChem CID 3287665) has the molecular formula C21H30NO5P and a molecular weight of 407.45 g/mol. Its IUPAC name is N-[(2,5-dimethoxyphenyl)-di(propan-2-yloxy)phosphorylmethyl]aniline.

Molecular Properties

Compound NameN-[(2,5-dimethoxyphenyl)-di(propan-2-yloxy)phosphorylmethyl]aniline
PubChem CID3287665
Molecular FormulaC21H30NO5P
Molecular Weight407.45 g/mol
Exact Mass407.19
IUPAC NameN-[(2,5-dimethoxyphenyl)-di(propan-2-yloxy)phosphorylmethyl]aniline
SMILESCOc1ccc(OC)c(C(Nc2ccccc2)P(=O)(OC(C)C)OC(C)C)c1
InChIInChI=1S/C21H30NO5P/c1-15(2)26-28(23,27-16(3)4)21(22-17-10-8-7-9-11-17)19-14-18(24-5)12-13-20(19)25-6/h7-16,21-22H,1-6H3
InChIKeyQUUJCYCJKQGYDU-UHFFFAOYSA-N
XLogP5.86
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.45
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-{[(2-Fluorophenyl)amino]methyl}-4-methoxyphenol
CID 4447506
N-[1-(2,3-dimethoxyphenyl)but-3-enyl]aniline
CID 2772097
N-(2-hydroxy-5-methoxybenzyl)aniline
CID 13580474
Diethyl [anilino(2,5-dimethoxyphenyl)methyl]phosphonate
CID 2908324
Diphenyl [(4-methoxyphenyl)(phenylamino)methyl]phosphonate
CID 3572958
[(2-Fluoro-phenyl)-(4-methoxy-phenylamino)-methyl]-phosphonic acid diphenyl ester
CID 3797670
N-[1,3-benzodioxol-4-yl-di(propan-2-yloxy)phosphorylmethyl]aniline
CID 4060378
Propyl ((2,5-dimethoxyphenyl)(hydroxy)methyl)(4-(dimethylamino)phenyl)phosphinate
CID 4638637
[(4-Ethoxy-phenylamino)-phenyl-methyl]-phosphonic acid dimethyl ester
CID 630631
2-[(4-Dimethoxyphosphorylanilino)methyl]benzene-1,4-diol
CID 390796
N-[(4-ethoxyphenyl)(4-methyl-2-oxido-1,3,2-dioxaphosphinan-2-yl)methyl]-4-methylaniline
CID 2827090
N-[dimethoxyphosphoryl-(4-methoxyphenyl)methyl]aniline
CID 3558398

Frequently Asked Questions

What is the IUPAC name of N-[(2,5-dimethoxyphenyl)-di(propan-2-yloxy)phosphorylmethyl]aniline?
The IUPAC name of N-[(2,5-dimethoxyphenyl)-di(propan-2-yloxy)phosphorylmethyl]aniline (CID 3287665) is N-[(2,5-dimethoxyphenyl)-di(propan-2-yloxy)phosphorylmethyl]aniline.
What is the SMILES notation for N-[(2,5-dimethoxyphenyl)-di(propan-2-yloxy)phosphorylmethyl]aniline?
The canonical SMILES for N-[(2,5-dimethoxyphenyl)-di(propan-2-yloxy)phosphorylmethyl]aniline is COc1ccc(OC)c(C(Nc2ccccc2)P(=O)(OC(C)C)OC(C)C)c1.
What is the InChIKey of N-[(2,5-dimethoxyphenyl)-di(propan-2-yloxy)phosphorylmethyl]aniline?
The InChIKey is QUUJCYCJKQGYDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30NO5P/c1-15(2)26-28(23,27-16(3)4)21(22-17-10-8-7-9-11-17)19-14-18(24-5)12-13-20(19)25-6/h7-16,21-22H,1-6H3.
What are the key properties of N-[(2,5-dimethoxyphenyl)-di(propan-2-yloxy)phosphorylmethyl]aniline?
N-[(2,5-dimethoxyphenyl)-di(propan-2-yloxy)phosphorylmethyl]aniline has a molecular weight of 407.45 g/mol, XLogP of 5.86, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,5-dimethoxyphenyl)-di(propan-2-yloxy)phosphorylmethyl]aniline is sourced from PubChem (CID 3287665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).