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

C16H19N2O5P — CID 3092497

IUPACN-[dimethoxyphosphoryl-(4-nitrophenyl)methyl]-4-methylaniline
SMILESCOP(=O)(OC)C(Nc1ccc(C)cc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H19N2O5P/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/h4-11,16-17H,1-3H3
InChIKeyZCJCKMMYABBXDX-UHFFFAOYSA-N
MW350.31 g/mol
LogP4.50
Rot. Bonds7

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

N-[dimethoxyphosphoryl-(4-nitrophenyl)methyl]-4-methylaniline (PubChem CID 3092497) has the molecular formula C16H19N2O5P and a molecular weight of 350.31 g/mol. Its IUPAC name is N-[dimethoxyphosphoryl-(4-nitrophenyl)methyl]-4-methylaniline.

Molecular Properties

Compound NameN-[dimethoxyphosphoryl-(4-nitrophenyl)methyl]-4-methylaniline
PubChem CID3092497
Molecular FormulaC16H19N2O5P
Molecular Weight350.31 g/mol
Exact Mass350.10
IUPAC NameN-[dimethoxyphosphoryl-(4-nitrophenyl)methyl]-4-methylaniline
SMILESCOP(=O)(OC)C(Nc1ccc(C)cc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H19N2O5P/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/h4-11,16-17H,1-3H3
InChIKeyZCJCKMMYABBXDX-UHFFFAOYSA-N
XLogP4.50
TPSA90.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.31
LogP ≤ 54.50
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

CID 385496
CID 385496
CID 602688
CID 602688
CID 385493
CID 385493
CID 791676
CID 791676
CID 3632920
CID 3632920
CID 96956
CID 96956
CID 2874655
CID 2874655
CID 2910572
CID 2910572
CID 3835082
CID 3835082
CID 44380975
CID 44380975
CID 614892
CID 614892
CID 3783677
CID 3783677

Frequently Asked Questions

What is the IUPAC name of N-[dimethoxyphosphoryl-(4-nitrophenyl)methyl]-4-methylaniline?
The IUPAC name of N-[dimethoxyphosphoryl-(4-nitrophenyl)methyl]-4-methylaniline (CID 3092497) is N-[dimethoxyphosphoryl-(4-nitrophenyl)methyl]-4-methylaniline.
What is the SMILES notation for N-[dimethoxyphosphoryl-(4-nitrophenyl)methyl]-4-methylaniline?
The canonical SMILES for N-[dimethoxyphosphoryl-(4-nitrophenyl)methyl]-4-methylaniline is COP(=O)(OC)C(Nc1ccc(C)cc1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-[dimethoxyphosphoryl-(4-nitrophenyl)methyl]-4-methylaniline?
The InChIKey is ZCJCKMMYABBXDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N2O5P/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/h4-11,16-17H,1-3H3.
What are the key properties of N-[dimethoxyphosphoryl-(4-nitrophenyl)methyl]-4-methylaniline?
N-[dimethoxyphosphoryl-(4-nitrophenyl)methyl]-4-methylaniline has a molecular weight of 350.31 g/mol, XLogP of 4.50, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[dimethoxyphosphoryl-(4-nitrophenyl)methyl]-4-methylaniline is sourced from PubChem (CID 3092497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).