N-[[methoxy(methylphosphanyl)phosphoryl]-(4-nitrophenyl)methyl]-4-methylaniline

C16H20N2O4P2 — CID 71233571

IUPACN-[[methoxy(methylphosphanyl)phosphoryl]-(4-nitrophenyl)methyl]-4-methylaniline
SMILESCOP(=O)(PC)C(Nc1ccc(C)cc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H20N2O4P2/c1-12-4-8-14(9-5-12)17-16(24(21,22-2)23-3)13-6-10-15(11-7-13)18(19)20/h4-11,16-17,23H,1-3H3
InChIKeyMBWWJRXHEZACDZ-UHFFFAOYSA-N
MW366.29 g/mol
LogP5.16
Rot. Bonds7

About N-[[methoxy(methylphosphanyl)phosphoryl]-(4-nitrophenyl)methyl]-4-methylaniline

N-[[methoxy(methylphosphanyl)phosphoryl]-(4-nitrophenyl)methyl]-4-methylaniline (PubChem CID 71233571) has the molecular formula C16H20N2O4P2 and a molecular weight of 366.29 g/mol. Its IUPAC name is N-[[methoxy(methylphosphanyl)phosphoryl]-(4-nitrophenyl)methyl]-4-methylaniline.

Molecular Properties

Compound NameN-[[methoxy(methylphosphanyl)phosphoryl]-(4-nitrophenyl)methyl]-4-methylaniline
PubChem CID71233571
Molecular FormulaC16H20N2O4P2
Molecular Weight366.29 g/mol
Exact Mass366.09
IUPAC NameN-[[methoxy(methylphosphanyl)phosphoryl]-(4-nitrophenyl)methyl]-4-methylaniline
SMILESCOP(=O)(PC)C(Nc1ccc(C)cc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H20N2O4P2/c1-12-4-8-14(9-5-12)17-16(24(21,22-2)23-3)13-6-10-15(11-7-13)18(19)20/h4-11,16-17,23H,1-3H3
InChIKeyMBWWJRXHEZACDZ-UHFFFAOYSA-N
XLogP5.16
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.29
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[diethoxyphosphoryl-(4-nitrophenyl)methyl]-4-methylaniline
CID 102432813
N-[(S)-diethoxyphosphoryl-(4-nitrophenyl)methyl]-4-propan-2-ylaniline
CID 7083751
N-[(R)-dipropoxyphosphoryl-(4-nitrophenyl)methyl]-4-propan-2-ylaniline
CID 40783189
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
ethyl 2-hydroxy-3-(4-methylanilino)-3-(4-nitrophenyl)propanoate
CID 75066711
1-methyl-4-nitrobenzene;hydrofluoride
CID 174946488
4-methoxy-N-[(1R)-1-(4-nitrophenyl)ethyl]aniline
CID 101388869
1-dimethoxyphosphoryl-N-(dimethylphosphorylmethyl)-1-(4-nitrophenyl)methanamine
CID 25112906
1-methyl-4-nitrobenzene;molecular nitrogen
CID 175124528
dimethyl 2-(4-nitroanilino)propanedioate
CID 71335725

Frequently Asked Questions

What is the IUPAC name of N-[[methoxy(methylphosphanyl)phosphoryl]-(4-nitrophenyl)methyl]-4-methylaniline?
The IUPAC name of N-[[methoxy(methylphosphanyl)phosphoryl]-(4-nitrophenyl)methyl]-4-methylaniline (CID 71233571) is N-[[methoxy(methylphosphanyl)phosphoryl]-(4-nitrophenyl)methyl]-4-methylaniline.
What is the SMILES notation for N-[[methoxy(methylphosphanyl)phosphoryl]-(4-nitrophenyl)methyl]-4-methylaniline?
The canonical SMILES for N-[[methoxy(methylphosphanyl)phosphoryl]-(4-nitrophenyl)methyl]-4-methylaniline is COP(=O)(PC)C(Nc1ccc(C)cc1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-[[methoxy(methylphosphanyl)phosphoryl]-(4-nitrophenyl)methyl]-4-methylaniline?
The InChIKey is MBWWJRXHEZACDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O4P2/c1-12-4-8-14(9-5-12)17-16(24(21,22-2)23-3)13-6-10-15(11-7-13)18(19)20/h4-11,16-17,23H,1-3H3.
What are the key properties of N-[[methoxy(methylphosphanyl)phosphoryl]-(4-nitrophenyl)methyl]-4-methylaniline?
N-[[methoxy(methylphosphanyl)phosphoryl]-(4-nitrophenyl)methyl]-4-methylaniline has a molecular weight of 366.29 g/mol, XLogP of 5.16, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[methoxy(methylphosphanyl)phosphoryl]-(4-nitrophenyl)methyl]-4-methylaniline is sourced from PubChem (CID 71233571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).