N-benzylpyridin-1-ium-2-amine chloride

C12H13ClN2 — CID 2830234

IUPACN-benzylpyridin-1-ium-2-amine chloride
SMILES[Cl-].c1ccc(CNc2cccc[nH+]2)cc1
InChIInChI=1S/C12H12N2.ClH/c1-2-6-11(7-3-1)10-14-12-8-4-5-9-13-12;/h1-9H,10H2,(H,13,14);1H
InChIKeyIPTJUGPCTSIORQ-UHFFFAOYSA-N
MW220.70 g/mol
LogP-0.88
Rot. Bonds3

About N-benzylpyridin-1-ium-2-amine chloride

N-benzylpyridin-1-ium-2-amine chloride (PubChem CID 2830234) has the molecular formula C12H13ClN2 and a molecular weight of 220.70 g/mol. Its IUPAC name is N-benzylpyridin-1-ium-2-amine chloride.

Molecular Properties

Compound NameN-benzylpyridin-1-ium-2-amine chloride
PubChem CID2830234
Molecular FormulaC12H13ClN2
Molecular Weight220.70 g/mol
Exact Mass220.08
IUPAC NameN-benzylpyridin-1-ium-2-amine chloride
SMILES[Cl-].c1ccc(CNc2cccc[nH+]2)cc1
InChIInChI=1S/C12H12N2.ClH/c1-2-6-11(7-3-1)10-14-12-8-4-5-9-13-12;/h1-9H,10H2,(H,13,14);1H
InChIKeyIPTJUGPCTSIORQ-UHFFFAOYSA-N
XLogP-0.88
TPSA26.17 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.70
LogP ≤ 5-0.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze N-benzylpyridin-1-ium-2-amine 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 N-benzylpyridin-1-ium-2-amine chloride?
The IUPAC name of N-benzylpyridin-1-ium-2-amine chloride (CID 2830234) is N-benzylpyridin-1-ium-2-amine chloride.
What is the SMILES notation for N-benzylpyridin-1-ium-2-amine chloride?
The canonical SMILES for N-benzylpyridin-1-ium-2-amine chloride is [Cl-].c1ccc(CNc2cccc[nH+]2)cc1.
What is the InChIKey of N-benzylpyridin-1-ium-2-amine chloride?
The InChIKey is IPTJUGPCTSIORQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2.ClH/c1-2-6-11(7-3-1)10-14-12-8-4-5-9-13-12;/h1-9H,10H2,(H,13,14);1H.
What are the key properties of N-benzylpyridin-1-ium-2-amine chloride?
N-benzylpyridin-1-ium-2-amine chloride has a molecular weight of 220.70 g/mol, XLogP of -0.88, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzylpyridin-1-ium-2-amine chloride is sourced from PubChem (CID 2830234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).