triethyl-[(4-nitrophenyl)methyl]azanium

C13H21N2O2+ — CID 13139181

IUPACtriethyl-[(4-nitrophenyl)methyl]azanium
SMILESCC[N+](CC)(CC)Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H21N2O2/c1-4-15(5-2,6-3)11-12-7-9-13(10-8-12)14(16)17/h7-10H,4-6,11H2,1-3H3/q+1
InChIKeyJEEVKSRRRJVMTA-UHFFFAOYSA-N
MW237.32 g/mol
LogP2.97
Rot. Bonds6

About triethyl-[(4-nitrophenyl)methyl]azanium

triethyl-[(4-nitrophenyl)methyl]azanium (PubChem CID 13139181) has the molecular formula C13H21N2O2+ and a molecular weight of 237.32 g/mol. Its IUPAC name is triethyl-[(4-nitrophenyl)methyl]azanium.

Molecular Properties

Compound Nametriethyl-[(4-nitrophenyl)methyl]azanium
PubChem CID13139181
Molecular FormulaC13H21N2O2+
Molecular Weight237.32 g/mol
Exact Mass237.16
IUPAC Nametriethyl-[(4-nitrophenyl)methyl]azanium
SMILESCC[N+](CC)(CC)Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H21N2O2/c1-4-15(5-2,6-3)11-12-7-9-13(10-8-12)14(16)17/h7-10H,4-6,11H2,1-3H3/q+1
InChIKeyJEEVKSRRRJVMTA-UHFFFAOYSA-N
XLogP2.97
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.32
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

benzyl(triethyl)azanium;4-nitrophenolate
CID 14915706
azane;1-ethyl-4-nitrobenzene
CID 19043225
ethane;1-nitro-4-propylbenzene
CID 123575523
1,4-bis[(4-nitrophenyl)methylsulfanylmethyl]benzene
CID 10365975
diethyl-(3-methylbutyl)-[4-(4-nitrophenyl)butyl]azanium bromide
CID 12951738
benzyl-[3-[[[3-[benzyl(diethyl)azaniumyl]propylamino]-(4-nitrophenoxy)phosphoryl]amino]propyl]-diethylazanium
CID 29477
triethyl-[(4-methylphenyl)methyl]azanium hydroxide
CID 23165760
1-methyl-4-[2-(4-nitrophenyl)ethyl]benzene
CID 70154715
1-(hydroxysulfanylmethyl)-4-nitrobenzene
CID 163691163
dimethyl-[(4-nitrophenyl)methyl]stibane
CID 87343420
1-nitro-4-propylbenzene;propan-1-amine
CID 144859121
1-(2-ethylsulfonylethyl)-4-nitrobenzene
CID 147385511

Frequently Asked Questions

What is the IUPAC name of triethyl-[(4-nitrophenyl)methyl]azanium?
The IUPAC name of triethyl-[(4-nitrophenyl)methyl]azanium (CID 13139181) is triethyl-[(4-nitrophenyl)methyl]azanium.
What is the SMILES notation for triethyl-[(4-nitrophenyl)methyl]azanium?
The canonical SMILES for triethyl-[(4-nitrophenyl)methyl]azanium is CC[N+](CC)(CC)Cc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of triethyl-[(4-nitrophenyl)methyl]azanium?
The InChIKey is JEEVKSRRRJVMTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N2O2/c1-4-15(5-2,6-3)11-12-7-9-13(10-8-12)14(16)17/h7-10H,4-6,11H2,1-3H3/q+1.
What are the key properties of triethyl-[(4-nitrophenyl)methyl]azanium?
triethyl-[(4-nitrophenyl)methyl]azanium has a molecular weight of 237.32 g/mol, XLogP of 2.97, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for triethyl-[(4-nitrophenyl)methyl]azanium is sourced from PubChem (CID 13139181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).