N-bis(3-nitrophenyl)phosphoryl-N-ethylethanamine

C16H18N3O5P — CID 551953

IUPACN-bis(3-nitrophenyl)phosphoryl-N-ethylethanamine
SMILESCCN(CC)P(=O)(c1cccc([N+](=O)[O-])c1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H18N3O5P/c1-3-17(4-2)25(24,15-9-5-7-13(11-15)18(20)21)16-10-6-8-14(12-16)19(22)23/h5-12H,3-4H2,1-2H3
InChIKeyVCRIURPDBRZWCE-UHFFFAOYSA-N
MW363.31 g/mol
LogP3.07
Rot. Bonds7

About N-bis(3-nitrophenyl)phosphoryl-N-ethylethanamine

N-bis(3-nitrophenyl)phosphoryl-N-ethylethanamine (PubChem CID 551953) has the molecular formula C16H18N3O5P and a molecular weight of 363.31 g/mol. Its IUPAC name is N-bis(3-nitrophenyl)phosphoryl-N-ethylethanamine.

Molecular Properties

Compound NameN-bis(3-nitrophenyl)phosphoryl-N-ethylethanamine
PubChem CID551953
Molecular FormulaC16H18N3O5P
Molecular Weight363.31 g/mol
Exact Mass363.10
IUPAC NameN-bis(3-nitrophenyl)phosphoryl-N-ethylethanamine
SMILESCCN(CC)P(=O)(c1cccc([N+](=O)[O-])c1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H18N3O5P/c1-3-17(4-2)25(24,15-9-5-7-13(11-15)18(20)21)16-10-6-8-14(12-16)19(22)23/h5-12H,3-4H2,1-2H3
InChIKeyVCRIURPDBRZWCE-UHFFFAOYSA-N
XLogP3.07
TPSA106.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.31
LogP ≤ 53.07
H-Bond Donors ≤ 50
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

1-diethoxyphosphoryl-3-nitrobenzene
CID 11737034
N'-ethyl-N'-[(3-nitrophenyl)methyl]ethane-1,2-diamine
CID 66568364
bis(1-nitro-3-[(3-nitrophenoxy)methoxy]benzene);dihydrochloride
CID 173396711
3-(3-nitrophenyl)pentan-3-yl-dioxido-oxo-λ5-phosphane
CID 67256733
N-ethyl-N-(3-nitrophenyl)acetamide
CID 3338972
1-methyl-3-nitrobenzene
CID 7422
diethyl (3-nitrophenyl) phosphate
CID 521179
1-[ethyl(sulfino)amino]-3-nitrobenzene
CID 91803110
butane;1,3-dinitrobenzene;bis(2-methylprop-2-enoic acid)
CID 174268515
N-benzyl-N-ethyl-3-nitrobenzenesulfonamide
CID 39847517
(Z)-1-(diethylamino)-2-(3-nitrophenyl)ethenol
CID 139242791
(3-nitrophenyl)phosphanium chloride
CID 159996468

Frequently Asked Questions

What is the IUPAC name of N-bis(3-nitrophenyl)phosphoryl-N-ethylethanamine?
The IUPAC name of N-bis(3-nitrophenyl)phosphoryl-N-ethylethanamine (CID 551953) is N-bis(3-nitrophenyl)phosphoryl-N-ethylethanamine.
What is the SMILES notation for N-bis(3-nitrophenyl)phosphoryl-N-ethylethanamine?
The canonical SMILES for N-bis(3-nitrophenyl)phosphoryl-N-ethylethanamine is CCN(CC)P(=O)(c1cccc([N+](=O)[O-])c1)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-bis(3-nitrophenyl)phosphoryl-N-ethylethanamine?
The InChIKey is VCRIURPDBRZWCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N3O5P/c1-3-17(4-2)25(24,15-9-5-7-13(11-15)18(20)21)16-10-6-8-14(12-16)19(22)23/h5-12H,3-4H2,1-2H3.
What are the key properties of N-bis(3-nitrophenyl)phosphoryl-N-ethylethanamine?
N-bis(3-nitrophenyl)phosphoryl-N-ethylethanamine has a molecular weight of 363.31 g/mol, XLogP of 3.07, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-bis(3-nitrophenyl)phosphoryl-N-ethylethanamine is sourced from PubChem (CID 551953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).