N-[anthracen-9-yl(diethoxyphosphoryl)methyl]-4-methylaniline

C26H28NO3P — CID 57397637

IUPACN-[anthracen-9-yl(diethoxyphosphoryl)methyl]-4-methylaniline
SMILESCCOP(=O)(OCC)C(Nc1ccc(C)cc1)c1c2ccccc2cc2ccccc12
InChIInChI=1S/C26H28NO3P/c1-4-29-31(28,30-5-2)26(27-22-16-14-19(3)15-17-22)25-23-12-8-6-10-20(23)18-21-11-7-9-13-24(21)25/h6-18,26-27H,4-5H2,1-3H3
InChIKeyVMSPMSSHCIZRCW-UHFFFAOYSA-N
MW433.49 g/mol
LogP7.68
Rot. Bonds8

About N-[anthracen-9-yl(diethoxyphosphoryl)methyl]-4-methylaniline

N-[anthracen-9-yl(diethoxyphosphoryl)methyl]-4-methylaniline (PubChem CID 57397637) has the molecular formula C26H28NO3P and a molecular weight of 433.49 g/mol. Its IUPAC name is N-[anthracen-9-yl(diethoxyphosphoryl)methyl]-4-methylaniline.

Molecular Properties

Compound NameN-[anthracen-9-yl(diethoxyphosphoryl)methyl]-4-methylaniline
PubChem CID57397637
Molecular FormulaC26H28NO3P
Molecular Weight433.49 g/mol
Exact Mass433.18
IUPAC NameN-[anthracen-9-yl(diethoxyphosphoryl)methyl]-4-methylaniline
SMILESCCOP(=O)(OCC)C(Nc1ccc(C)cc1)c1c2ccccc2cc2ccccc12
InChIInChI=1S/C26H28NO3P/c1-4-29-31(28,30-5-2)26(27-22-16-14-19(3)15-17-22)25-23-12-8-6-10-20(23)18-21-11-7-9-13-24(21)25/h6-18,26-27H,4-5H2,1-3H3
InChIKeyVMSPMSSHCIZRCW-UHFFFAOYSA-N
XLogP7.68
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.49
LogP ≤ 57.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

N-[diethoxyphosphoryl-(4-nitrophenyl)methyl]-4-methylaniline
CID 102432813
N-[(R)-diethoxyphosphoryl(1H-indol-3-yl)methyl]-4-methoxyaniline
CID 7034048
N-[diethoxyphosphoryl-(4-methylphenyl)methyl]-2-methylaniline
CID 102378436
1-diethoxyphosphoryl-N-[diethoxyphosphoryl(naphthalen-2-yl)methyl]-1-naphthalen-2-ylmethanamine
CID 102252523
N-[(3-bromophenyl)-diethoxyphosphorylmethyl]-3-methylaniline
CID 25227809
N-[dipropoxyphosphoryl(phenyl)methyl]aniline
CID 23413513
N-[diethoxyphosphoryl(phenyl)methyl]-4-(trifluoromethoxy)aniline
CID 10250571
N-[diethoxyphosphoryl-(4-methylphenyl)methyl]-1,3-benzothiazol-2-amine
CID 102493388
anthracen-9-yl(ethoxy)phosphinic acid
CID 102403899
ethyl 2-anthracen-9-yl-2-methoxyacetate
CID 10424514
N-[diethoxyphosphoryl(phenyl)methyl]-4-methylbenzenesulfinamide
CID 85216866
N-[diethoxyphosphoryl-[5,6-dimethoxy-3-(4-methoxyphenyl)-1-benzofuran-2-yl]methyl]aniline
CID 156756289

Frequently Asked Questions

What is the IUPAC name of N-[anthracen-9-yl(diethoxyphosphoryl)methyl]-4-methylaniline?
The IUPAC name of N-[anthracen-9-yl(diethoxyphosphoryl)methyl]-4-methylaniline (CID 57397637) is N-[anthracen-9-yl(diethoxyphosphoryl)methyl]-4-methylaniline.
What is the SMILES notation for N-[anthracen-9-yl(diethoxyphosphoryl)methyl]-4-methylaniline?
The canonical SMILES for N-[anthracen-9-yl(diethoxyphosphoryl)methyl]-4-methylaniline is CCOP(=O)(OCC)C(Nc1ccc(C)cc1)c1c2ccccc2cc2ccccc12.
What is the InChIKey of N-[anthracen-9-yl(diethoxyphosphoryl)methyl]-4-methylaniline?
The InChIKey is VMSPMSSHCIZRCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28NO3P/c1-4-29-31(28,30-5-2)26(27-22-16-14-19(3)15-17-22)25-23-12-8-6-10-20(23)18-21-11-7-9-13-24(21)25/h6-18,26-27H,4-5H2,1-3H3.
What are the key properties of N-[anthracen-9-yl(diethoxyphosphoryl)methyl]-4-methylaniline?
N-[anthracen-9-yl(diethoxyphosphoryl)methyl]-4-methylaniline has a molecular weight of 433.49 g/mol, XLogP of 7.68, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[anthracen-9-yl(diethoxyphosphoryl)methyl]-4-methylaniline is sourced from PubChem (CID 57397637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).