trimethyl-[2-(2-nitroanilino)ethyl]azanium

C11H18N3O2+ — CID 18993728

IUPACtrimethyl-[2-(2-nitroanilino)ethyl]azanium
SMILESC[N+](C)(C)CCNc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C11H18N3O2/c1-14(2,3)9-8-12-10-6-4-5-7-11(10)13(15)16/h4-7,12H,8-9H2,1-3H3/q+1
InChIKeyKUFGKNLPOQBUFQ-UHFFFAOYSA-N
MW224.28 g/mol
LogP1.71
Rot. Bonds5

About trimethyl-[2-(2-nitroanilino)ethyl]azanium

trimethyl-[2-(2-nitroanilino)ethyl]azanium (PubChem CID 18993728) has the molecular formula C11H18N3O2+ and a molecular weight of 224.28 g/mol. Its IUPAC name is trimethyl-[2-(2-nitroanilino)ethyl]azanium.

Molecular Properties

Compound Nametrimethyl-[2-(2-nitroanilino)ethyl]azanium
PubChem CID18993728
Molecular FormulaC11H18N3O2+
Molecular Weight224.28 g/mol
Exact Mass224.14
IUPAC Nametrimethyl-[2-(2-nitroanilino)ethyl]azanium
SMILESC[N+](C)(C)CCNc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C11H18N3O2/c1-14(2,3)9-8-12-10-6-4-5-7-11(10)13(15)16/h4-7,12H,8-9H2,1-3H3/q+1
InChIKeyKUFGKNLPOQBUFQ-UHFFFAOYSA-N
XLogP1.71
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.28
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

N,N'-bis(2-nitrophenyl)octane-1,8-diamine
CID 71442066
N,N'-bis(2-nitrophenyl)pentane-1,5-diamine
CID 86062096
N-(3-methylbutyl)-2-nitroaniline
CID 21476259
N-(2-methylsulfanylethyl)-2-nitroaniline
CID 57436053
2-(2-nitroanilino)ethylazanium iodide
CID 158180928
2-nitro-N-[2-[2-[2-(2-nitroanilino)ethoxy]ethoxy]ethyl]aniline
CID 19710464
N-(2-ethylsulfinylethyl)-2-nitroaniline
CID 115626943
N-(4-methylsulfanylbutyl)-2-nitroaniline
CID 115637403
N-[[2-(aminomethyl)phenyl]methyl]-2-nitroaniline
CID 62950463
2-(2-nitroanilino)ethanesulfonamide
CID 43552409
methyl N-[2-(2-nitroanilino)ethyl]carbamate
CID 23551562
N-[2-(2-methylimidazol-1-yl)ethyl]-2-nitroaniline
CID 134162278

Frequently Asked Questions

What is the IUPAC name of trimethyl-[2-(2-nitroanilino)ethyl]azanium?
The IUPAC name of trimethyl-[2-(2-nitroanilino)ethyl]azanium (CID 18993728) is trimethyl-[2-(2-nitroanilino)ethyl]azanium.
What is the SMILES notation for trimethyl-[2-(2-nitroanilino)ethyl]azanium?
The canonical SMILES for trimethyl-[2-(2-nitroanilino)ethyl]azanium is C[N+](C)(C)CCNc1ccccc1[N+](=O)[O-].
What is the InChIKey of trimethyl-[2-(2-nitroanilino)ethyl]azanium?
The InChIKey is KUFGKNLPOQBUFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N3O2/c1-14(2,3)9-8-12-10-6-4-5-7-11(10)13(15)16/h4-7,12H,8-9H2,1-3H3/q+1.
What are the key properties of trimethyl-[2-(2-nitroanilino)ethyl]azanium?
trimethyl-[2-(2-nitroanilino)ethyl]azanium has a molecular weight of 224.28 g/mol, XLogP of 1.71, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl-[2-(2-nitroanilino)ethyl]azanium is sourced from PubChem (CID 18993728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).