2-diethoxyphosphoryl-1-(4-nitrophenyl)ethanamine

C12H19N2O5P — CID 72780939

IUPAC2-diethoxyphosphoryl-1-(4-nitrophenyl)ethanamine
SMILESCCOP(=O)(CC(N)c1ccc([N+](=O)[O-])cc1)OCC
InChIInChI=1S/C12H19N2O5P/c1-3-18-20(17,19-4-2)9-12(13)10-5-7-11(8-6-10)14(15)16/h5-8,12H,3-4,9,13H2,1-2H3
InChIKeyIMXPBGUDKGNIPH-UHFFFAOYSA-N
MW302.27 g/mol
LogP2.86
Rot. Bonds8

About 2-diethoxyphosphoryl-1-(4-nitrophenyl)ethanamine

2-diethoxyphosphoryl-1-(4-nitrophenyl)ethanamine (PubChem CID 72780939) has the molecular formula C12H19N2O5P and a molecular weight of 302.27 g/mol. Its IUPAC name is 2-diethoxyphosphoryl-1-(4-nitrophenyl)ethanamine.

Molecular Properties

Compound Name2-diethoxyphosphoryl-1-(4-nitrophenyl)ethanamine
PubChem CID72780939
Molecular FormulaC12H19N2O5P
Molecular Weight302.27 g/mol
Exact Mass302.10
IUPAC Name2-diethoxyphosphoryl-1-(4-nitrophenyl)ethanamine
SMILESCCOP(=O)(CC(N)c1ccc([N+](=O)[O-])cc1)OCC
InChIInChI=1S/C12H19N2O5P/c1-3-18-20(17,19-4-2)9-12(13)10-5-7-11(8-6-10)14(15)16/h5-8,12H,3-4,9,13H2,1-2H3
InChIKeyIMXPBGUDKGNIPH-UHFFFAOYSA-N
XLogP2.86
TPSA104.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.27
LogP ≤ 52.86
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

2-diethoxyphosphoryl-1-(4-fluorophenyl)ethanamine
CID 12749368
1-[(1S)-1-diethoxyphosphorylethyl]-4-nitrobenzene
CID 87339294
1-(diethoxyphosphorylmethylsulfanyl)-4-nitrobenzene
CID 156816877
diethyl [nitro-(4-nitrophenyl)methyl] phosphate
CID 174788230
ethoxy-[2-(4-nitrophenyl)-2-phenylethyl]phosphinic acid
CID 57349003
1-(4-nitrophenyl)hexan-1-amine
CID 139623106
tetraethyl 2-(4-nitrophenyl)propane-1,1,3,3-tetracarboxylate
CID 16744629
(1R)-1-(3-bromophenyl)-2-diethoxyphosphorylethanamine
CID 134967811
[diethoxyphosphoryl-(4-nitrophenyl)methyl] acetate
CID 11427518
(1R)-2-methyl-1-(4-nitrophenyl)butan-1-amine;hydrochloride
CID 171198272
1,3-bis(diethoxyphosphorylmethyl)-5-nitrobenzene
CID 132525939
(E)-4-diethoxyphosphoryl-1-(4-nitrophenyl)but-3-en-1-ol
CID 14904827

Frequently Asked Questions

What is the IUPAC name of 2-diethoxyphosphoryl-1-(4-nitrophenyl)ethanamine?
The IUPAC name of 2-diethoxyphosphoryl-1-(4-nitrophenyl)ethanamine (CID 72780939) is 2-diethoxyphosphoryl-1-(4-nitrophenyl)ethanamine.
What is the SMILES notation for 2-diethoxyphosphoryl-1-(4-nitrophenyl)ethanamine?
The canonical SMILES for 2-diethoxyphosphoryl-1-(4-nitrophenyl)ethanamine is CCOP(=O)(CC(N)c1ccc([N+](=O)[O-])cc1)OCC.
What is the InChIKey of 2-diethoxyphosphoryl-1-(4-nitrophenyl)ethanamine?
The InChIKey is IMXPBGUDKGNIPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N2O5P/c1-3-18-20(17,19-4-2)9-12(13)10-5-7-11(8-6-10)14(15)16/h5-8,12H,3-4,9,13H2,1-2H3.
What are the key properties of 2-diethoxyphosphoryl-1-(4-nitrophenyl)ethanamine?
2-diethoxyphosphoryl-1-(4-nitrophenyl)ethanamine has a molecular weight of 302.27 g/mol, XLogP of 2.86, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-diethoxyphosphoryl-1-(4-nitrophenyl)ethanamine is sourced from PubChem (CID 72780939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).