1-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-2-methylguanidine;hydroiodide

C11H16IN3O2 — CID 154749332

IUPAC1-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-2-methylguanidine;hydroiodide
SMILESC/N=C(\N)NCc1cccc2c1OCCO2.I
InChIInChI=1S/C11H15N3O2.HI/c1-13-11(12)14-7-8-3-2-4-9-10(8)16-6-5-15-9;/h2-4H,5-7H2,1H3,(H3,12,13,14);1H
InChIKeyWLEKOXFFKSGBCX-UHFFFAOYSA-N
MW349.17 g/mol
LogP1.11
Rot. Bonds2

About 1-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-2-methylguanidine;hydroiodide

1-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-2-methylguanidine;hydroiodide (PubChem CID 154749332) has the molecular formula C11H16IN3O2 and a molecular weight of 349.17 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-2-methylguanidine;hydroiodide
PubChem CID154749332
Molecular FormulaC11H16IN3O2
Molecular Weight349.17 g/mol
Exact Mass349.03
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-2-methylguanidine;hydroiodide
SMILESC/N=C(\N)NCc1cccc2c1OCCO2.I
InChIInChI=1S/C11H15N3O2.HI/c1-13-11(12)14-7-8-3-2-4-9-10(8)16-6-5-15-9;/h2-4H,5-7H2,1H3,(H3,12,13,14);1H
InChIKeyWLEKOXFFKSGBCX-UHFFFAOYSA-N
XLogP1.11
TPSA68.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.17
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 1-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-2-methylguanidine;hydroiodide 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 1-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-2-methylguanidine;hydroiodide?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-2-methylguanidine;hydroiodide (CID 154749332) is 1-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-2-methylguanidine;hydroiodide is C/N=C(\N)NCc1cccc2c1OCCO2.I.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-2-methylguanidine;hydroiodide?
The InChIKey is WLEKOXFFKSGBCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O2.HI/c1-13-11(12)14-7-8-3-2-4-9-10(8)16-6-5-15-9;/h2-4H,5-7H2,1H3,(H3,12,13,14);1H.
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-2-methylguanidine;hydroiodide?
1-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-2-methylguanidine;hydroiodide has a molecular weight of 349.17 g/mol, XLogP of 1.11, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-2-methylguanidine;hydroiodide is sourced from PubChem (CID 154749332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).