N-[benzyl-(4-nitrophenoxy)phosphoryl]-N-ethylethanamine

C17H21N2O4P — CID 100981089

IUPACN-[benzyl-(4-nitrophenoxy)phosphoryl]-N-ethylethanamine
SMILESCCN(CC)P(=O)(Cc1ccccc1)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H21N2O4P/c1-3-18(4-2)24(22,14-15-8-6-5-7-9-15)23-17-12-10-16(11-13-17)19(20)21/h5-13H,3-4,14H2,1-2H3
InChIKeyXFIOELPNZQLNLG-UHFFFAOYSA-N
MW348.34 g/mol
LogP4.71
Rot. Bonds8

About N-[benzyl-(4-nitrophenoxy)phosphoryl]-N-ethylethanamine

N-[benzyl-(4-nitrophenoxy)phosphoryl]-N-ethylethanamine (PubChem CID 100981089) has the molecular formula C17H21N2O4P and a molecular weight of 348.34 g/mol. Its IUPAC name is N-[benzyl-(4-nitrophenoxy)phosphoryl]-N-ethylethanamine.

Molecular Properties

Compound NameN-[benzyl-(4-nitrophenoxy)phosphoryl]-N-ethylethanamine
PubChem CID100981089
Molecular FormulaC17H21N2O4P
Molecular Weight348.34 g/mol
Exact Mass348.12
IUPAC NameN-[benzyl-(4-nitrophenoxy)phosphoryl]-N-ethylethanamine
SMILESCCN(CC)P(=O)(Cc1ccccc1)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H21N2O4P/c1-3-18(4-2)24(22,14-15-8-6-5-7-9-15)23-17-12-10-16(11-13-17)19(20)21/h5-13H,3-4,14H2,1-2H3
InChIKeyXFIOELPNZQLNLG-UHFFFAOYSA-N
XLogP4.71
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.34
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-[[diethylamino-[(4-nitrophenyl)methoxy]phosphoryl]methyl-[(4-nitrophenyl)methoxy]phosphoryl]-N-ethylethanamine
CID 88888642
azanium (4-nitrophenyl) phenyl phosphate
CID 132649079
N-butyl-N-[(dibutylamino)-(4-nitrophenoxy)phosphoryl]butan-1-amine
CID 24887656
azane;(4-nitrophenyl) phenyl hydrogen phosphate
CID 154734089
(4-nitrophenyl) phenyl propan-2-yl phosphate
CID 11393558
1-nitro-4-[(4-phenylmethoxyphenoxy)methyl]benzene
CID 561294
benzyl-[3-[[[3-[benzyl(diethyl)azaniumyl]propylamino]-(4-nitrophenoxy)phosphoryl]amino]propyl]-diethylazanium
CID 29477
(4-nitrophenyl) phosphate
CID 4686862
1-[ethyl-(4-nitrophenoxy)phosphoryl]oxy-4-methylbenzene
CID 89083365
diethoxy-(4-nitrophenoxy)-sulfanylidene-λ5-phosphane;zinc
CID 135125865
(benzylsulfonylamino)methyl-(4-nitrophenoxy)phosphinic acid
CID 12968672
bis(4-nitrophenoxy)-phenyl-sulfanylidene-lambda5-phosphane
CID 13048547

Frequently Asked Questions

What is the IUPAC name of N-[benzyl-(4-nitrophenoxy)phosphoryl]-N-ethylethanamine?
The IUPAC name of N-[benzyl-(4-nitrophenoxy)phosphoryl]-N-ethylethanamine (CID 100981089) is N-[benzyl-(4-nitrophenoxy)phosphoryl]-N-ethylethanamine.
What is the SMILES notation for N-[benzyl-(4-nitrophenoxy)phosphoryl]-N-ethylethanamine?
The canonical SMILES for N-[benzyl-(4-nitrophenoxy)phosphoryl]-N-ethylethanamine is CCN(CC)P(=O)(Cc1ccccc1)Oc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-[benzyl-(4-nitrophenoxy)phosphoryl]-N-ethylethanamine?
The InChIKey is XFIOELPNZQLNLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N2O4P/c1-3-18(4-2)24(22,14-15-8-6-5-7-9-15)23-17-12-10-16(11-13-17)19(20)21/h5-13H,3-4,14H2,1-2H3.
What are the key properties of N-[benzyl-(4-nitrophenoxy)phosphoryl]-N-ethylethanamine?
N-[benzyl-(4-nitrophenoxy)phosphoryl]-N-ethylethanamine has a molecular weight of 348.34 g/mol, XLogP of 4.71, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[benzyl-(4-nitrophenoxy)phosphoryl]-N-ethylethanamine is sourced from PubChem (CID 100981089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).