4-[bis(diethoxyphosphoryl)methyl]-N-methylaniline

C16H29NO6P2 — CID 58756587

IUPAC4-[bis(diethoxyphosphoryl)methyl]-N-methylaniline
SMILESCCOP(=O)(OCC)C(c1ccc(NC)cc1)P(=O)(OCC)OCC
InChIInChI=1S/C16H29NO6P2/c1-6-20-24(18,21-7-2)16(25(19,22-8-3)23-9-4)14-10-12-15(17-5)13-11-14/h10-13,16-17H,6-9H2,1-5H3
InChIKeyJIQRDJNBMMYBQG-UHFFFAOYSA-N
MW393.36 g/mol
LogP5.26
Rot. Bonds12

About 4-[bis(diethoxyphosphoryl)methyl]-N-methylaniline

4-[bis(diethoxyphosphoryl)methyl]-N-methylaniline (PubChem CID 58756587) has the molecular formula C16H29NO6P2 and a molecular weight of 393.36 g/mol. Its IUPAC name is 4-[bis(diethoxyphosphoryl)methyl]-N-methylaniline.

Molecular Properties

Compound Name4-[bis(diethoxyphosphoryl)methyl]-N-methylaniline
PubChem CID58756587
Molecular FormulaC16H29NO6P2
Molecular Weight393.36 g/mol
Exact Mass393.15
IUPAC Name4-[bis(diethoxyphosphoryl)methyl]-N-methylaniline
SMILESCCOP(=O)(OCC)C(c1ccc(NC)cc1)P(=O)(OCC)OCC
InChIInChI=1S/C16H29NO6P2/c1-6-20-24(18,21-7-2)16(25(19,22-8-3)23-9-4)14-10-12-15(17-5)13-11-14/h10-13,16-17H,6-9H2,1-5H3
InChIKeyJIQRDJNBMMYBQG-UHFFFAOYSA-N
XLogP5.26
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.36
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

bis(diethoxyphosphoryl)methylbenzene
CID 11132243
[(R)-diethoxyphosphoryl(diphenylphosphoryl)methyl]benzene
CID 98516755
N-[bis(diethoxyphosphoryl)methyl]-4-methoxyaniline
CID 101468043
[(4-chlorophenyl)-[ethoxy(hydroxy)phosphoryl]methyl]-ethoxyphosphinic acid
CID 102300014
1-[diethoxyphosphoryl-(4-fluorophenyl)methyl]-4-fluorobenzene
CID 10404973
1-diethoxyphosphoryl-N-[diethoxyphosphoryl(naphthalen-2-yl)methyl]-1-naphthalen-2-ylmethanamine
CID 102252523
ethyl 3-hydroxy-3-[4-(methylamino)phenyl]propanoate
CID 163492180
4-butan-2-yl-N-methylaniline
CID 22675641
(S)-diethoxyphosphoryl-(4-iodophenyl)methanamine
CID 171191723
1-[diethoxyphosphoryl(nitroso)methyl]-4-methoxybenzene
CID 90848416
1-[diethoxyphosphoryl-(4-methoxyphenyl)methyl]-4-methylbenzene
CID 71606452
N-[diethoxyphosphoryl-(4-methoxyphenyl)methyl]-4-nitroaniline
CID 102356738

Frequently Asked Questions

What is the IUPAC name of 4-[bis(diethoxyphosphoryl)methyl]-N-methylaniline?
The IUPAC name of 4-[bis(diethoxyphosphoryl)methyl]-N-methylaniline (CID 58756587) is 4-[bis(diethoxyphosphoryl)methyl]-N-methylaniline.
What is the SMILES notation for 4-[bis(diethoxyphosphoryl)methyl]-N-methylaniline?
The canonical SMILES for 4-[bis(diethoxyphosphoryl)methyl]-N-methylaniline is CCOP(=O)(OCC)C(c1ccc(NC)cc1)P(=O)(OCC)OCC.
What is the InChIKey of 4-[bis(diethoxyphosphoryl)methyl]-N-methylaniline?
The InChIKey is JIQRDJNBMMYBQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29NO6P2/c1-6-20-24(18,21-7-2)16(25(19,22-8-3)23-9-4)14-10-12-15(17-5)13-11-14/h10-13,16-17H,6-9H2,1-5H3.
What are the key properties of 4-[bis(diethoxyphosphoryl)methyl]-N-methylaniline?
4-[bis(diethoxyphosphoryl)methyl]-N-methylaniline has a molecular weight of 393.36 g/mol, XLogP of 5.26, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[bis(diethoxyphosphoryl)methyl]-N-methylaniline is sourced from PubChem (CID 58756587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).