2-(4-amino-N-methylanilino)ethyl-trimethylazanium

C12H22N3+ — CID 23132182

IUPAC2-(4-amino-N-methylanilino)ethyl-trimethylazanium
SMILESCN(CC[N+](C)(C)C)c1ccc(N)cc1
InChIInChI=1S/C12H22N3/c1-14(9-10-15(2,3)4)12-7-5-11(13)6-8-12/h5-8H,9-10,13H2,1-4H3/q+1
InChIKeyIFKXUXIADMWEGI-UHFFFAOYSA-N
MW208.33 g/mol
LogP1.41
Rot. Bonds4

About 2-(4-amino-N-methylanilino)ethyl-trimethylazanium

2-(4-amino-N-methylanilino)ethyl-trimethylazanium (PubChem CID 23132182) has the molecular formula C12H22N3+ and a molecular weight of 208.33 g/mol. Its IUPAC name is 2-(4-amino-N-methylanilino)ethyl-trimethylazanium.

Molecular Properties

Compound Name2-(4-amino-N-methylanilino)ethyl-trimethylazanium
PubChem CID23132182
Molecular FormulaC12H22N3+
Molecular Weight208.33 g/mol
Exact Mass208.18
IUPAC Name2-(4-amino-N-methylanilino)ethyl-trimethylazanium
SMILESCN(CC[N+](C)(C)C)c1ccc(N)cc1
InChIInChI=1S/C12H22N3/c1-14(9-10-15(2,3)4)12-7-5-11(13)6-8-12/h5-8H,9-10,13H2,1-4H3/q+1
InChIKeyIFKXUXIADMWEGI-UHFFFAOYSA-N
XLogP1.41
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.33
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-amino-N-methylanilino)ethyl-trimethylazanium?
The IUPAC name of 2-(4-amino-N-methylanilino)ethyl-trimethylazanium (CID 23132182) is 2-(4-amino-N-methylanilino)ethyl-trimethylazanium.
What is the SMILES notation for 2-(4-amino-N-methylanilino)ethyl-trimethylazanium?
The canonical SMILES for 2-(4-amino-N-methylanilino)ethyl-trimethylazanium is CN(CC[N+](C)(C)C)c1ccc(N)cc1.
What is the InChIKey of 2-(4-amino-N-methylanilino)ethyl-trimethylazanium?
The InChIKey is IFKXUXIADMWEGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N3/c1-14(9-10-15(2,3)4)12-7-5-11(13)6-8-12/h5-8H,9-10,13H2,1-4H3/q+1.
What are the key properties of 2-(4-amino-N-methylanilino)ethyl-trimethylazanium?
2-(4-amino-N-methylanilino)ethyl-trimethylazanium has a molecular weight of 208.33 g/mol, XLogP of 1.41, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-amino-N-methylanilino)ethyl-trimethylazanium is sourced from PubChem (CID 23132182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).