N-(pyridin-3-ylmethyl)-1,3-benzodioxol-5-amine

C13H12N2O2 — CID 2543250

IUPACN-(pyridin-3-ylmethyl)-1,3-benzodioxol-5-amine
SMILESc1cncc(CNc2ccc3c(c2)OCO3)c1
InChIInChI=1S/C13H12N2O2/c1-2-10(7-14-5-1)8-15-11-3-4-12-13(6-11)17-9-16-12/h1-7,15H,8-9H2
InChIKeyOMPJSXOWKKYUGP-UHFFFAOYSA-N
MW228.25 g/mol
LogP2.42
Rot. Bonds3

About N-(pyridin-3-ylmethyl)-1,3-benzodioxol-5-amine

N-(pyridin-3-ylmethyl)-1,3-benzodioxol-5-amine (PubChem CID 2543250) has the molecular formula C13H12N2O2 and a molecular weight of 228.25 g/mol. Its IUPAC name is N-(pyridin-3-ylmethyl)-1,3-benzodioxol-5-amine.

Molecular Properties

Compound NameN-(pyridin-3-ylmethyl)-1,3-benzodioxol-5-amine
PubChem CID2543250
Molecular FormulaC13H12N2O2
Molecular Weight228.25 g/mol
Exact Mass228.09
IUPAC NameN-(pyridin-3-ylmethyl)-1,3-benzodioxol-5-amine
SMILESc1cncc(CNc2ccc3c(c2)OCO3)c1
InChIInChI=1S/C13H12N2O2/c1-2-10(7-14-5-1)8-15-11-3-4-12-13(6-11)17-9-16-12/h1-7,15H,8-9H2
InChIKeyOMPJSXOWKKYUGP-UHFFFAOYSA-N
XLogP2.42
TPSA43.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.25
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Analyze N-(pyridin-3-ylmethyl)-1,3-benzodioxol-5-amine 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-(pyridin-3-ylmethyl)-1,3-benzodioxol-5-amine?
The IUPAC name of N-(pyridin-3-ylmethyl)-1,3-benzodioxol-5-amine (CID 2543250) is N-(pyridin-3-ylmethyl)-1,3-benzodioxol-5-amine.
What is the SMILES notation for N-(pyridin-3-ylmethyl)-1,3-benzodioxol-5-amine?
The canonical SMILES for N-(pyridin-3-ylmethyl)-1,3-benzodioxol-5-amine is c1cncc(CNc2ccc3c(c2)OCO3)c1.
What is the InChIKey of N-(pyridin-3-ylmethyl)-1,3-benzodioxol-5-amine?
The InChIKey is OMPJSXOWKKYUGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O2/c1-2-10(7-14-5-1)8-15-11-3-4-12-13(6-11)17-9-16-12/h1-7,15H,8-9H2.
What are the key properties of N-(pyridin-3-ylmethyl)-1,3-benzodioxol-5-amine?
N-(pyridin-3-ylmethyl)-1,3-benzodioxol-5-amine has a molecular weight of 228.25 g/mol, XLogP of 2.42, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(pyridin-3-ylmethyl)-1,3-benzodioxol-5-amine is sourced from PubChem (CID 2543250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).