4-(aminomethyl)-1-methylpyridin-1-ium-3-ol chloride

C7H11ClN2O — CID 164552846

IUPAC4-(aminomethyl)-1-methylpyridin-1-ium-3-ol chloride
SMILESC[n+]1ccc(CN)c(O)c1.[Cl-]
InChIInChI=1S/C7H10N2O.ClH/c1-9-3-2-6(4-8)7(10)5-9;/h2-3,5H,4,8H2,1H3;1H
InChIKeyCGEZPLRPLBWTDE-UHFFFAOYSA-N
MW174.63 g/mol
LogP-3.32
Rot. Bonds1

About 4-(aminomethyl)-1-methylpyridin-1-ium-3-ol chloride

4-(aminomethyl)-1-methylpyridin-1-ium-3-ol chloride (PubChem CID 164552846) has the molecular formula C7H11ClN2O and a molecular weight of 174.63 g/mol. Its IUPAC name is 4-(aminomethyl)-1-methylpyridin-1-ium-3-ol chloride.

Molecular Properties

Compound Name4-(aminomethyl)-1-methylpyridin-1-ium-3-ol chloride
PubChem CID164552846
Molecular FormulaC7H11ClN2O
Molecular Weight174.63 g/mol
Exact Mass174.06
IUPAC Name4-(aminomethyl)-1-methylpyridin-1-ium-3-ol chloride
SMILESC[n+]1ccc(CN)c(O)c1.[Cl-]
InChIInChI=1S/C7H10N2O.ClH/c1-9-3-2-6(4-8)7(10)5-9;/h2-3,5H,4,8H2,1H3;1H
InChIKeyCGEZPLRPLBWTDE-UHFFFAOYSA-N
XLogP-3.32
TPSA50.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.63
LogP ≤ 5-3.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-(aminomethyl)-1-methylpyridin-1-ium-3-ol 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 4-(aminomethyl)-1-methylpyridin-1-ium-3-ol chloride?
The IUPAC name of 4-(aminomethyl)-1-methylpyridin-1-ium-3-ol chloride (CID 164552846) is 4-(aminomethyl)-1-methylpyridin-1-ium-3-ol chloride.
What is the SMILES notation for 4-(aminomethyl)-1-methylpyridin-1-ium-3-ol chloride?
The canonical SMILES for 4-(aminomethyl)-1-methylpyridin-1-ium-3-ol chloride is C[n+]1ccc(CN)c(O)c1.[Cl-].
What is the InChIKey of 4-(aminomethyl)-1-methylpyridin-1-ium-3-ol chloride?
The InChIKey is CGEZPLRPLBWTDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N2O.ClH/c1-9-3-2-6(4-8)7(10)5-9;/h2-3,5H,4,8H2,1H3;1H.
What are the key properties of 4-(aminomethyl)-1-methylpyridin-1-ium-3-ol chloride?
4-(aminomethyl)-1-methylpyridin-1-ium-3-ol chloride has a molecular weight of 174.63 g/mol, XLogP of -3.32, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-1-methylpyridin-1-ium-3-ol chloride is sourced from PubChem (CID 164552846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).