N-[diethylamino-(2,4,6-trinitrophenyl)phosphoryl]-N-ethylethanamine

C14H22N5O7P — CID 3670862

IUPACN-[diethylamino-(2,4,6-trinitrophenyl)phosphoryl]-N-ethylethanamine
SMILESCCN(CC)P(=O)(c1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-])N(CC)CC
InChIInChI=1S/C14H22N5O7P/c1-5-15(6-2)27(26,16(7-3)8-4)14-12(18(22)23)9-11(17(20)21)10-13(14)19(24)25/h9-10H,5-8H2,1-4H3
InChIKeyBTISBJICYOIVSA-UHFFFAOYSA-N
MW403.33 g/mol
LogP2.91
Rot. Bonds10

About N-[diethylamino-(2,4,6-trinitrophenyl)phosphoryl]-N-ethylethanamine

N-[diethylamino-(2,4,6-trinitrophenyl)phosphoryl]-N-ethylethanamine (PubChem CID 3670862) has the molecular formula C14H22N5O7P and a molecular weight of 403.33 g/mol. Its IUPAC name is N-[diethylamino-(2,4,6-trinitrophenyl)phosphoryl]-N-ethylethanamine.

Molecular Properties

Compound NameN-[diethylamino-(2,4,6-trinitrophenyl)phosphoryl]-N-ethylethanamine
PubChem CID3670862
Molecular FormulaC14H22N5O7P
Molecular Weight403.33 g/mol
Exact Mass403.13
IUPAC NameN-[diethylamino-(2,4,6-trinitrophenyl)phosphoryl]-N-ethylethanamine
SMILESCCN(CC)P(=O)(c1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-])N(CC)CC
InChIInChI=1S/C14H22N5O7P/c1-5-15(6-2)27(26,16(7-3)8-4)14-12(18(22)23)9-11(17(20)21)10-13(14)19(24)25/h9-10H,5-8H2,1-4H3
InChIKeyBTISBJICYOIVSA-UHFFFAOYSA-N
XLogP2.91
TPSA152.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.33
LogP ≤ 52.91
H-Bond Donors ≤ 50
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

2-methyl-1,3,5-trinitrobenzene
CID 87172748
2-amino-N,N-diethyl-3,5-dinitrobenzamide
CID 2832206
N-ethyl-N-propan-2-ylpropan-2-amine;2,4,6-trinitrophenol
CID 19795399
N-bis(3-nitrophenyl)phosphoryl-N-ethylethanamine
CID 551953
2,4,6-trinitro-N-(2,4,6-trinitrophenyl)aniline
CID 8576
1-methyl-1-(2,4,6-trinitrophenyl)hydrazine
CID 3335139
calcium bis(2,4,6-trinitrophenolate)
CID 517024
strontium bis(2,4,6-trinitrophenolate)
CID 90471623
2-butoxy-1,3,5-trinitrobenzene
CID 13463049
potassium;hydride;2,4,6-trinitro-N-(2,4,6-trinitrophenyl)aniline
CID 173446524
2-(2-methylpropyl)-1,3,5-trinitrobenzene
CID 91204309
N,N-diethyl-2,6-dimethylaniline;2,4,6-trinitrophenol
CID 154879172

Frequently Asked Questions

What is the IUPAC name of N-[diethylamino-(2,4,6-trinitrophenyl)phosphoryl]-N-ethylethanamine?
The IUPAC name of N-[diethylamino-(2,4,6-trinitrophenyl)phosphoryl]-N-ethylethanamine (CID 3670862) is N-[diethylamino-(2,4,6-trinitrophenyl)phosphoryl]-N-ethylethanamine.
What is the SMILES notation for N-[diethylamino-(2,4,6-trinitrophenyl)phosphoryl]-N-ethylethanamine?
The canonical SMILES for N-[diethylamino-(2,4,6-trinitrophenyl)phosphoryl]-N-ethylethanamine is CCN(CC)P(=O)(c1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-])N(CC)CC.
What is the InChIKey of N-[diethylamino-(2,4,6-trinitrophenyl)phosphoryl]-N-ethylethanamine?
The InChIKey is BTISBJICYOIVSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N5O7P/c1-5-15(6-2)27(26,16(7-3)8-4)14-12(18(22)23)9-11(17(20)21)10-13(14)19(24)25/h9-10H,5-8H2,1-4H3.
What are the key properties of N-[diethylamino-(2,4,6-trinitrophenyl)phosphoryl]-N-ethylethanamine?
N-[diethylamino-(2,4,6-trinitrophenyl)phosphoryl]-N-ethylethanamine has a molecular weight of 403.33 g/mol, XLogP of 2.91, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[diethylamino-(2,4,6-trinitrophenyl)phosphoryl]-N-ethylethanamine is sourced from PubChem (CID 3670862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).