N-[dipentoxyphosphoryl(phenyl)methyl]aniline

C23H34NO3P — CID 100986575

IUPACN-[dipentoxyphosphoryl(phenyl)methyl]aniline
SMILESCCCCCOP(=O)(OCCCCC)C(Nc1ccccc1)c1ccccc1
InChIInChI=1S/C23H34NO3P/c1-3-5-13-19-26-28(25,27-20-14-6-4-2)23(21-15-9-7-10-16-21)24-22-17-11-8-12-18-22/h7-12,15-18,23-24H,3-6,13-14,19-20H2,1-2H3
InChIKeyXMSZMMYLKYNAIP-UHFFFAOYSA-N
MW403.50 g/mol
LogP7.40
Rot. Bonds14

About N-[dipentoxyphosphoryl(phenyl)methyl]aniline

N-[dipentoxyphosphoryl(phenyl)methyl]aniline (PubChem CID 100986575) has the molecular formula C23H34NO3P and a molecular weight of 403.50 g/mol. Its IUPAC name is N-[dipentoxyphosphoryl(phenyl)methyl]aniline.

Molecular Properties

Compound NameN-[dipentoxyphosphoryl(phenyl)methyl]aniline
PubChem CID100986575
Molecular FormulaC23H34NO3P
Molecular Weight403.50 g/mol
Exact Mass403.23
IUPAC NameN-[dipentoxyphosphoryl(phenyl)methyl]aniline
SMILESCCCCCOP(=O)(OCCCCC)C(Nc1ccccc1)c1ccccc1
InChIInChI=1S/C23H34NO3P/c1-3-5-13-19-26-28(25,27-20-14-6-4-2)23(21-15-9-7-10-16-21)24-22-17-11-8-12-18-22/h7-12,15-18,23-24H,3-6,13-14,19-20H2,1-2H3
InChIKeyXMSZMMYLKYNAIP-UHFFFAOYSA-N
XLogP7.40
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.50
LogP ≤ 57.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[dipentoxyphosphoryl(phenyl)methyl]aniline?
The IUPAC name of N-[dipentoxyphosphoryl(phenyl)methyl]aniline (CID 100986575) is N-[dipentoxyphosphoryl(phenyl)methyl]aniline.
What is the SMILES notation for N-[dipentoxyphosphoryl(phenyl)methyl]aniline?
The canonical SMILES for N-[dipentoxyphosphoryl(phenyl)methyl]aniline is CCCCCOP(=O)(OCCCCC)C(Nc1ccccc1)c1ccccc1.
What is the InChIKey of N-[dipentoxyphosphoryl(phenyl)methyl]aniline?
The InChIKey is XMSZMMYLKYNAIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34NO3P/c1-3-5-13-19-26-28(25,27-20-14-6-4-2)23(21-15-9-7-10-16-21)24-22-17-11-8-12-18-22/h7-12,15-18,23-24H,3-6,13-14,19-20H2,1-2H3.
What are the key properties of N-[dipentoxyphosphoryl(phenyl)methyl]aniline?
N-[dipentoxyphosphoryl(phenyl)methyl]aniline has a molecular weight of 403.50 g/mol, XLogP of 7.40, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[dipentoxyphosphoryl(phenyl)methyl]aniline is sourced from PubChem (CID 100986575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).