9-[2-(1,3-benzodioxol-5-ylmethylamino)ethyl]purin-6-amine

C15H16N6O2 — CID 2815795

IUPAC9-[2-(1,3-benzodioxol-5-ylmethylamino)ethyl]purin-6-amine
SMILESNc1ncnc2c1ncn2CCNCc1ccc2c(c1)OCO2
InChIInChI=1S/C15H16N6O2/c16-14-13-15(19-7-18-14)21(8-20-13)4-3-17-6-10-1-2-11-12(5-10)23-9-22-11/h1-2,5,7-8,17H,3-4,6,9H2,(H2,16,18,19)
InChIKeyKZLVTBHCHYRPQJ-UHFFFAOYSA-N
MW312.33 g/mol
LogP0.93
Rot. Bonds5

About 9-[2-(1,3-benzodioxol-5-ylmethylamino)ethyl]purin-6-amine

9-[2-(1,3-benzodioxol-5-ylmethylamino)ethyl]purin-6-amine (PubChem CID 2815795) has the molecular formula C15H16N6O2 and a molecular weight of 312.33 g/mol. Its IUPAC name is 9-[2-(1,3-benzodioxol-5-ylmethylamino)ethyl]purin-6-amine.

Molecular Properties

Compound Name9-[2-(1,3-benzodioxol-5-ylmethylamino)ethyl]purin-6-amine
PubChem CID2815795
Molecular FormulaC15H16N6O2
Molecular Weight312.33 g/mol
Exact Mass312.13
IUPAC Name9-[2-(1,3-benzodioxol-5-ylmethylamino)ethyl]purin-6-amine
SMILESNc1ncnc2c1ncn2CCNCc1ccc2c(c1)OCO2
InChIInChI=1S/C15H16N6O2/c16-14-13-15(19-7-18-14)21(8-20-13)4-3-17-6-10-1-2-11-12(5-10)23-9-22-11/h1-2,5,7-8,17H,3-4,6,9H2,(H2,16,18,19)
InChIKeyKZLVTBHCHYRPQJ-UHFFFAOYSA-N
XLogP0.93
TPSA100.11 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.33
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9-[2-(1,3-benzodioxol-5-ylmethylamino)ethyl]purin-6-amine?
The IUPAC name of 9-[2-(1,3-benzodioxol-5-ylmethylamino)ethyl]purin-6-amine (CID 2815795) is 9-[2-(1,3-benzodioxol-5-ylmethylamino)ethyl]purin-6-amine.
What is the SMILES notation for 9-[2-(1,3-benzodioxol-5-ylmethylamino)ethyl]purin-6-amine?
The canonical SMILES for 9-[2-(1,3-benzodioxol-5-ylmethylamino)ethyl]purin-6-amine is Nc1ncnc2c1ncn2CCNCc1ccc2c(c1)OCO2.
What is the InChIKey of 9-[2-(1,3-benzodioxol-5-ylmethylamino)ethyl]purin-6-amine?
The InChIKey is KZLVTBHCHYRPQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N6O2/c16-14-13-15(19-7-18-14)21(8-20-13)4-3-17-6-10-1-2-11-12(5-10)23-9-22-11/h1-2,5,7-8,17H,3-4,6,9H2,(H2,16,18,19).
What are the key properties of 9-[2-(1,3-benzodioxol-5-ylmethylamino)ethyl]purin-6-amine?
9-[2-(1,3-benzodioxol-5-ylmethylamino)ethyl]purin-6-amine has a molecular weight of 312.33 g/mol, XLogP of 0.93, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[2-(1,3-benzodioxol-5-ylmethylamino)ethyl]purin-6-amine is sourced from PubChem (CID 2815795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).