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

C18H23N2O5P — CID 102432813

IUPACN-[diethoxyphosphoryl-(4-nitrophenyl)methyl]-4-methylaniline
SMILESCCOP(=O)(OCC)C(Nc1ccc(C)cc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H23N2O5P/c1-4-24-26(23,25-5-2)18(19-16-10-6-14(3)7-11-16)15-8-12-17(13-9-15)20(21)22/h6-13,18-19H,4-5H2,1-3H3
InChIKeyYCHHJXMLNSHACO-UHFFFAOYSA-N
MW378.37 g/mol
LogP5.28
Rot. Bonds9

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

N-[diethoxyphosphoryl-(4-nitrophenyl)methyl]-4-methylaniline (PubChem CID 102432813) has the molecular formula C18H23N2O5P and a molecular weight of 378.37 g/mol. Its IUPAC name is N-[diethoxyphosphoryl-(4-nitrophenyl)methyl]-4-methylaniline.

Molecular Properties

Compound NameN-[diethoxyphosphoryl-(4-nitrophenyl)methyl]-4-methylaniline
PubChem CID102432813
Molecular FormulaC18H23N2O5P
Molecular Weight378.37 g/mol
Exact Mass378.13
IUPAC NameN-[diethoxyphosphoryl-(4-nitrophenyl)methyl]-4-methylaniline
SMILESCCOP(=O)(OCC)C(Nc1ccc(C)cc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H23N2O5P/c1-4-24-26(23,25-5-2)18(19-16-10-6-14(3)7-11-16)15-8-12-17(13-9-15)20(21)22/h6-13,18-19H,4-5H2,1-3H3
InChIKeyYCHHJXMLNSHACO-UHFFFAOYSA-N
XLogP5.28
TPSA90.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.37
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

N-[(S)-diethoxyphosphoryl-(4-nitrophenyl)methyl]-4-propan-2-ylaniline
CID 7083751
N-[diethoxyphosphoryl-(4-methoxyphenyl)methyl]-4-nitroaniline
CID 102356738
4-[diethoxyphosphoryl-(4-nitroanilino)methyl]-N,N-dimethylaniline
CID 21210794
[4-[(R)-diethoxyphosphoryl-(4-nitroanilino)methyl]phenyl]boronic acid
CID 139062430
N-[(R)-dipropoxyphosphoryl-(4-nitrophenyl)methyl]-4-propan-2-ylaniline
CID 40783189
N-[diethoxyphosphoryl-(4-piperidin-1-ylphenyl)methyl]-4-nitroaniline
CID 53492936
N-[diethoxyphosphoryl-(4-nitrophenyl)methyl]-6-methyl-1,3-benzothiazol-2-amine
CID 3875715
N-[[methoxy(methylphosphanyl)phosphoryl]-(4-nitrophenyl)methyl]-4-methylaniline
CID 71233571
N-[diethoxyphosphoryl-(4-nitrophenyl)methyl]-2-methoxyaniline
CID 71740411
1-[(1S)-1-diethoxyphosphorylethyl]-4-nitrobenzene
CID 87339294
N-[diethoxyphosphoryl-[4-(dimethylamino)phenyl]methyl]-2-methyl-4-nitroaniline
CID 21210793
ethyl 2-hydroxy-3-(4-methylanilino)-3-(4-nitrophenyl)propanoate
CID 75066711

Frequently Asked Questions

What is the IUPAC name of N-[diethoxyphosphoryl-(4-nitrophenyl)methyl]-4-methylaniline?
The IUPAC name of N-[diethoxyphosphoryl-(4-nitrophenyl)methyl]-4-methylaniline (CID 102432813) is N-[diethoxyphosphoryl-(4-nitrophenyl)methyl]-4-methylaniline.
What is the SMILES notation for N-[diethoxyphosphoryl-(4-nitrophenyl)methyl]-4-methylaniline?
The canonical SMILES for N-[diethoxyphosphoryl-(4-nitrophenyl)methyl]-4-methylaniline is CCOP(=O)(OCC)C(Nc1ccc(C)cc1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-[diethoxyphosphoryl-(4-nitrophenyl)methyl]-4-methylaniline?
The InChIKey is YCHHJXMLNSHACO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N2O5P/c1-4-24-26(23,25-5-2)18(19-16-10-6-14(3)7-11-16)15-8-12-17(13-9-15)20(21)22/h6-13,18-19H,4-5H2,1-3H3.
What are the key properties of N-[diethoxyphosphoryl-(4-nitrophenyl)methyl]-4-methylaniline?
N-[diethoxyphosphoryl-(4-nitrophenyl)methyl]-4-methylaniline has a molecular weight of 378.37 g/mol, XLogP of 5.28, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[diethoxyphosphoryl-(4-nitrophenyl)methyl]-4-methylaniline is sourced from PubChem (CID 102432813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).