2-[3-[(2S)-1-methylpyrrolidin-2-yl]pyridin-1-ium-1-yl]ethanamine chloride

C12H20ClN3 — CID 68744713

IUPAC2-[3-[(2S)-1-methylpyrrolidin-2-yl]pyridin-1-ium-1-yl]ethanamine chloride
SMILESCN1CCC[C@H]1c1ccc[n+](CCN)c1.[Cl-]
InChIInChI=1S/C12H20N3.ClH/c1-14-7-3-5-12(14)11-4-2-8-15(10-11)9-6-13;/h2,4,8,10,12H,3,5-7,9,13H2,1H3;1H/q+1;/p-1/t12-;/m0./s1
InChIKeyXABZDMRZHBQZJB-YDALLXLXSA-M
MW241.77 g/mol
LogP-2.30
Rot. Bonds3

About 2-[3-[(2S)-1-methylpyrrolidin-2-yl]pyridin-1-ium-1-yl]ethanamine chloride

2-[3-[(2S)-1-methylpyrrolidin-2-yl]pyridin-1-ium-1-yl]ethanamine chloride (PubChem CID 68744713) has the molecular formula C12H20ClN3 and a molecular weight of 241.77 g/mol. Its IUPAC name is 2-[3-[(2S)-1-methylpyrrolidin-2-yl]pyridin-1-ium-1-yl]ethanamine chloride.

Molecular Properties

Compound Name2-[3-[(2S)-1-methylpyrrolidin-2-yl]pyridin-1-ium-1-yl]ethanamine chloride
PubChem CID68744713
Molecular FormulaC12H20ClN3
Molecular Weight241.77 g/mol
Exact Mass241.13
IUPAC Name2-[3-[(2S)-1-methylpyrrolidin-2-yl]pyridin-1-ium-1-yl]ethanamine chloride
SMILESCN1CCC[C@H]1c1ccc[n+](CCN)c1.[Cl-]
InChIInChI=1S/C12H20N3.ClH/c1-14-7-3-5-12(14)11-4-2-8-15(10-11)9-6-13;/h2,4,8,10,12H,3,5-7,9,13H2,1H3;1H/q+1;/p-1/t12-;/m0./s1
InChIKeyXABZDMRZHBQZJB-YDALLXLXSA-M
XLogP-2.30
TPSA33.14 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.77
LogP ≤ 5-2.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[3-[(2S)-1-methylpyrrolidin-2-yl]pyridin-1-ium-1-yl]ethanamine chloride with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(2S)-1-methylpyrrolidin-2-yl]pyridin-1-ium-1-yl]ethanamine chloride?
The IUPAC name of 2-[3-[(2S)-1-methylpyrrolidin-2-yl]pyridin-1-ium-1-yl]ethanamine chloride (CID 68744713) is 2-[3-[(2S)-1-methylpyrrolidin-2-yl]pyridin-1-ium-1-yl]ethanamine chloride.
What is the SMILES notation for 2-[3-[(2S)-1-methylpyrrolidin-2-yl]pyridin-1-ium-1-yl]ethanamine chloride?
The canonical SMILES for 2-[3-[(2S)-1-methylpyrrolidin-2-yl]pyridin-1-ium-1-yl]ethanamine chloride is CN1CCC[C@H]1c1ccc[n+](CCN)c1.[Cl-].
What is the InChIKey of 2-[3-[(2S)-1-methylpyrrolidin-2-yl]pyridin-1-ium-1-yl]ethanamine chloride?
The InChIKey is XABZDMRZHBQZJB-YDALLXLXSA-M. The full InChI is InChI=1S/C12H20N3.ClH/c1-14-7-3-5-12(14)11-4-2-8-15(10-11)9-6-13;/h2,4,8,10,12H,3,5-7,9,13H2,1H3;1H/q+1;/p-1/t12-;/m0./s1.
What are the key properties of 2-[3-[(2S)-1-methylpyrrolidin-2-yl]pyridin-1-ium-1-yl]ethanamine chloride?
2-[3-[(2S)-1-methylpyrrolidin-2-yl]pyridin-1-ium-1-yl]ethanamine chloride has a molecular weight of 241.77 g/mol, XLogP of -2.30, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(2S)-1-methylpyrrolidin-2-yl]pyridin-1-ium-1-yl]ethanamine chloride is sourced from PubChem (CID 68744713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).