2-(4-aminoquinolin-1-ium-1-yl)-N-tert-butylacetamide

C15H20N3O+ — CID 3416553

IUPAC2-(4-aminoquinolin-1-ium-1-yl)-N-tert-butylacetamide
SMILESCC(C)(C)NC(=O)C[n+]1ccc(N)c2ccccc21
InChIInChI=1S/C15H19N3O/c1-15(2,3)17-14(19)10-18-9-8-12(16)11-6-4-5-7-13(11)18/h4-9,16H,10H2,1-3H3,(H,17,19)/p+1
InChIKeyYGHSXHZESJGXPL-UHFFFAOYSA-O
MW258.34 g/mol
LogP1.62
Rot. Bonds2

About 2-(4-aminoquinolin-1-ium-1-yl)-N-tert-butylacetamide

2-(4-aminoquinolin-1-ium-1-yl)-N-tert-butylacetamide (PubChem CID 3416553) has the molecular formula C15H20N3O+ and a molecular weight of 258.34 g/mol. Its IUPAC name is 2-(4-aminoquinolin-1-ium-1-yl)-N-tert-butylacetamide.

Molecular Properties

Compound Name2-(4-aminoquinolin-1-ium-1-yl)-N-tert-butylacetamide
PubChem CID3416553
Molecular FormulaC15H20N3O+
Molecular Weight258.34 g/mol
Exact Mass258.16
IUPAC Name2-(4-aminoquinolin-1-ium-1-yl)-N-tert-butylacetamide
SMILESCC(C)(C)NC(=O)C[n+]1ccc(N)c2ccccc21
InChIInChI=1S/C15H19N3O/c1-15(2,3)17-14(19)10-18-9-8-12(16)11-6-4-5-7-13(11)18/h4-9,16H,10H2,1-3H3,(H,17,19)/p+1
InChIKeyYGHSXHZESJGXPL-UHFFFAOYSA-O
XLogP1.62
TPSA59.00 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.34
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-aminoquinolin-1-ium-1-yl)-N-tert-butylacetamide?
The IUPAC name of 2-(4-aminoquinolin-1-ium-1-yl)-N-tert-butylacetamide (CID 3416553) is 2-(4-aminoquinolin-1-ium-1-yl)-N-tert-butylacetamide.
What is the SMILES notation for 2-(4-aminoquinolin-1-ium-1-yl)-N-tert-butylacetamide?
The canonical SMILES for 2-(4-aminoquinolin-1-ium-1-yl)-N-tert-butylacetamide is CC(C)(C)NC(=O)C[n+]1ccc(N)c2ccccc21.
What is the InChIKey of 2-(4-aminoquinolin-1-ium-1-yl)-N-tert-butylacetamide?
The InChIKey is YGHSXHZESJGXPL-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H19N3O/c1-15(2,3)17-14(19)10-18-9-8-12(16)11-6-4-5-7-13(11)18/h4-9,16H,10H2,1-3H3,(H,17,19)/p+1.
What are the key properties of 2-(4-aminoquinolin-1-ium-1-yl)-N-tert-butylacetamide?
2-(4-aminoquinolin-1-ium-1-yl)-N-tert-butylacetamide has a molecular weight of 258.34 g/mol, XLogP of 1.62, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-aminoquinolin-1-ium-1-yl)-N-tert-butylacetamide is sourced from PubChem (CID 3416553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).