1-dimethoxyphosphoryl-N-(dimethylphosphorylmethyl)-1-(4-nitrophenyl)methanamine

C12H20N2O6P2 — CID 25112906

IUPAC1-dimethoxyphosphoryl-N-(dimethylphosphorylmethyl)-1-(4-nitrophenyl)methanamine
SMILESCOP(=O)(OC)C(NCP(C)(C)=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H20N2O6P2/c1-19-22(18,20-2)12(13-9-21(3,4)17)10-5-7-11(8-6-10)14(15)16/h5-8,12-13H,9H2,1-4H3
InChIKeyLKQMEEHUIQEJKR-UHFFFAOYSA-N
MW350.25 g/mol
LogP3.25
Rot. Bonds8

About 1-dimethoxyphosphoryl-N-(dimethylphosphorylmethyl)-1-(4-nitrophenyl)methanamine

1-dimethoxyphosphoryl-N-(dimethylphosphorylmethyl)-1-(4-nitrophenyl)methanamine (PubChem CID 25112906) has the molecular formula C12H20N2O6P2 and a molecular weight of 350.25 g/mol. Its IUPAC name is 1-dimethoxyphosphoryl-N-(dimethylphosphorylmethyl)-1-(4-nitrophenyl)methanamine.

Molecular Properties

Compound Name1-dimethoxyphosphoryl-N-(dimethylphosphorylmethyl)-1-(4-nitrophenyl)methanamine
PubChem CID25112906
Molecular FormulaC12H20N2O6P2
Molecular Weight350.25 g/mol
Exact Mass350.08
IUPAC Name1-dimethoxyphosphoryl-N-(dimethylphosphorylmethyl)-1-(4-nitrophenyl)methanamine
SMILESCOP(=O)(OC)C(NCP(C)(C)=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H20N2O6P2/c1-19-22(18,20-2)12(13-9-21(3,4)17)10-5-7-11(8-6-10)14(15)16/h5-8,12-13H,9H2,1-4H3
InChIKeyLKQMEEHUIQEJKR-UHFFFAOYSA-N
XLogP3.25
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.25
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

1-(1-chloro-3-methoxypropyl)-4-nitrobenzene
CID 23269240
methyl 4-dimethoxyphosphoryl-3-(4-nitrophenyl)butanoate
CID 50906336
1-(1-methoxypropan-2-yl)-4-nitrobenzene
CID 86111209
N-[diethoxyphosphoryl-(4-methoxyphenyl)methyl]-4-nitroaniline
CID 102356738
N-[diethoxyphosphoryl-(4-nitrophenyl)methyl]-4-methylaniline
CID 102432813
N-[(S)-diethoxyphosphoryl-(4-nitrophenyl)methyl]-4-propan-2-ylaniline
CID 7083751
1-[(1S)-1-diethoxyphosphorylethyl]-4-nitrobenzene
CID 87339294
N-[diethoxyphosphoryl-(4-nitrophenyl)methyl]-2-methoxyaniline
CID 71740411
N-[(R)-dipropoxyphosphoryl-(4-nitrophenyl)methyl]-4-propan-2-ylaniline
CID 40783189
N-[[methoxy(methylphosphanyl)phosphoryl]-(4-nitrophenyl)methyl]-4-methylaniline
CID 71233571
N-[(S)-dimethoxyphosphoryl-(3-nitrophenyl)methyl]-3-nitroaniline
CID 2236226
2-(4-nitrophenyl)propylphosphonic acid
CID 174308043

Frequently Asked Questions

What is the IUPAC name of 1-dimethoxyphosphoryl-N-(dimethylphosphorylmethyl)-1-(4-nitrophenyl)methanamine?
The IUPAC name of 1-dimethoxyphosphoryl-N-(dimethylphosphorylmethyl)-1-(4-nitrophenyl)methanamine (CID 25112906) is 1-dimethoxyphosphoryl-N-(dimethylphosphorylmethyl)-1-(4-nitrophenyl)methanamine.
What is the SMILES notation for 1-dimethoxyphosphoryl-N-(dimethylphosphorylmethyl)-1-(4-nitrophenyl)methanamine?
The canonical SMILES for 1-dimethoxyphosphoryl-N-(dimethylphosphorylmethyl)-1-(4-nitrophenyl)methanamine is COP(=O)(OC)C(NCP(C)(C)=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-dimethoxyphosphoryl-N-(dimethylphosphorylmethyl)-1-(4-nitrophenyl)methanamine?
The InChIKey is LKQMEEHUIQEJKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O6P2/c1-19-22(18,20-2)12(13-9-21(3,4)17)10-5-7-11(8-6-10)14(15)16/h5-8,12-13H,9H2,1-4H3.
What are the key properties of 1-dimethoxyphosphoryl-N-(dimethylphosphorylmethyl)-1-(4-nitrophenyl)methanamine?
1-dimethoxyphosphoryl-N-(dimethylphosphorylmethyl)-1-(4-nitrophenyl)methanamine has a molecular weight of 350.25 g/mol, XLogP of 3.25, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-dimethoxyphosphoryl-N-(dimethylphosphorylmethyl)-1-(4-nitrophenyl)methanamine is sourced from PubChem (CID 25112906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).