[1-(4-aminophenoxy)-2-pyridin-1-ium-1-ylethyl] propanoate chloride

C16H19ClN2O3 — CID 70578891

IUPAC[1-(4-aminophenoxy)-2-pyridin-1-ium-1-ylethyl] propanoate chloride
SMILESCCC(=O)OC(C[n+]1ccccc1)Oc1ccc(N)cc1.[Cl-]
InChIInChI=1S/C16H19N2O3.ClH/c1-2-15(19)21-16(12-18-10-4-3-5-11-18)20-14-8-6-13(17)7-9-14;/h3-11,16H,2,12,17H2,1H3;1H/q+1;/p-1
InChIKeyVJHPKFNQWUMFPL-UHFFFAOYSA-M
MW322.79 g/mol
LogP-1.08
Rot. Bonds6

About [1-(4-aminophenoxy)-2-pyridin-1-ium-1-ylethyl] propanoate chloride

[1-(4-aminophenoxy)-2-pyridin-1-ium-1-ylethyl] propanoate chloride (PubChem CID 70578891) has the molecular formula C16H19ClN2O3 and a molecular weight of 322.79 g/mol. Its IUPAC name is [1-(4-aminophenoxy)-2-pyridin-1-ium-1-ylethyl] propanoate chloride.

Molecular Properties

Compound Name[1-(4-aminophenoxy)-2-pyridin-1-ium-1-ylethyl] propanoate chloride
PubChem CID70578891
Molecular FormulaC16H19ClN2O3
Molecular Weight322.79 g/mol
Exact Mass322.11
IUPAC Name[1-(4-aminophenoxy)-2-pyridin-1-ium-1-ylethyl] propanoate chloride
SMILESCCC(=O)OC(C[n+]1ccccc1)Oc1ccc(N)cc1.[Cl-]
InChIInChI=1S/C16H19N2O3.ClH/c1-2-15(19)21-16(12-18-10-4-3-5-11-18)20-14-8-6-13(17)7-9-14;/h3-11,16H,2,12,17H2,1H3;1H/q+1;/p-1
InChIKeyVJHPKFNQWUMFPL-UHFFFAOYSA-M
XLogP-1.08
TPSA65.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.79
LogP ≤ 5-1.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze [1-(4-aminophenoxy)-2-pyridin-1-ium-1-ylethyl] propanoate chloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-phenoxybutyl propanoate
CID 139884705
4-[1-(4-aminophenoxy)octoxy]aniline
CID 90332086
3-[1-(4-aminophenoxy)hexoxy]aniline
CID 146356105
1-(4-aminophenyl)-2-pyridin-1-ium-1-ylethanone;chloride;hydrochloride
CID 22715291
2-amino-5-[1-(4-aminophenoxy)propoxy]phenol
CID 90980349
2-[(2R)-2-(4-aminophenoxy)propanoyl]oxyethyl (2R)-2-(4-aminophenoxy)propanoate
CID 124562471
propan-2-yl (2S)-2-(4-phenylphenoxy)butanoate
CID 7672618
3-methyl-2-phenoxypentanamide
CID 173059765
4-butan-2-yloxyaniline
CID 13097722
5-[1-(4-aminophenoxy)hexoxy]-2-methylaniline
CID 146356065
1-(4-aminophenyl)propan-1-one
CID 6270
2-(4-aminophenoxy)-N-phenylpropanamide
CID 43115954

Frequently Asked Questions

What is the IUPAC name of [1-(4-aminophenoxy)-2-pyridin-1-ium-1-ylethyl] propanoate chloride?
The IUPAC name of [1-(4-aminophenoxy)-2-pyridin-1-ium-1-ylethyl] propanoate chloride (CID 70578891) is [1-(4-aminophenoxy)-2-pyridin-1-ium-1-ylethyl] propanoate chloride.
What is the SMILES notation for [1-(4-aminophenoxy)-2-pyridin-1-ium-1-ylethyl] propanoate chloride?
The canonical SMILES for [1-(4-aminophenoxy)-2-pyridin-1-ium-1-ylethyl] propanoate chloride is CCC(=O)OC(C[n+]1ccccc1)Oc1ccc(N)cc1.[Cl-].
What is the InChIKey of [1-(4-aminophenoxy)-2-pyridin-1-ium-1-ylethyl] propanoate chloride?
The InChIKey is VJHPKFNQWUMFPL-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H19N2O3.ClH/c1-2-15(19)21-16(12-18-10-4-3-5-11-18)20-14-8-6-13(17)7-9-14;/h3-11,16H,2,12,17H2,1H3;1H/q+1;/p-1.
What are the key properties of [1-(4-aminophenoxy)-2-pyridin-1-ium-1-ylethyl] propanoate chloride?
[1-(4-aminophenoxy)-2-pyridin-1-ium-1-ylethyl] propanoate chloride has a molecular weight of 322.79 g/mol, XLogP of -1.08, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-aminophenoxy)-2-pyridin-1-ium-1-ylethyl] propanoate chloride is sourced from PubChem (CID 70578891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).