2-(1,3-benzodioxol-5-ylmethyl)guanidine

C9H11N3O2 — CID 28410

IUPAC2-(1,3-benzodioxol-5-ylmethyl)guanidine
SMILESNC(N)=NCc1ccc2c(c1)OCO2
InChIInChI=1S/C9H11N3O2/c10-9(11)12-4-6-1-2-7-8(3-6)14-5-13-7/h1-3H,4-5H2,(H4,10,11,12)
InChIKeyQVBNBQQABMECQB-UHFFFAOYSA-N
MW193.21 g/mol
LogP0.19
Rot. Bonds2

About 2-(1,3-benzodioxol-5-ylmethyl)guanidine

2-(1,3-benzodioxol-5-ylmethyl)guanidine (PubChem CID 28410) has the molecular formula C9H11N3O2 and a molecular weight of 193.21 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-ylmethyl)guanidine.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-ylmethyl)guanidine
PubChem CID28410
Molecular FormulaC9H11N3O2
Molecular Weight193.21 g/mol
Exact Mass193.09
IUPAC Name2-(1,3-benzodioxol-5-ylmethyl)guanidine
SMILESNC(N)=NCc1ccc2c(c1)OCO2
InChIInChI=1S/C9H11N3O2/c10-9(11)12-4-6-1-2-7-8(3-6)14-5-13-7/h1-3H,4-5H2,(H4,10,11,12)
InChIKeyQVBNBQQABMECQB-UHFFFAOYSA-N
XLogP0.19
TPSA82.86 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.21
LogP ≤ 50.19
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'}

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Related Compounds

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Benzo-1,3-dioxole-5-methylamine
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Veratrylamine
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1,3-Benzodioxole-5-ethanamine
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(-)-3,4-(Methylenedioxy)amphetamine
CID 3046161
Homarylamine
CID 10776
(1,3-Dioxaindan-5-ylmethyl)(methyl)amine
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1,3-Benzodioxole-5-ethanamine, hydrochloride (1:1)
CID 74246
N-(1,3-dioxaindan-5-ylmethyl)cyclopentanamine
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5-(Isothiocyanatomethyl)-1,3-dioxaindane
CID 2795371

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-ylmethyl)guanidine?
The IUPAC name of 2-(1,3-benzodioxol-5-ylmethyl)guanidine (CID 28410) is 2-(1,3-benzodioxol-5-ylmethyl)guanidine.
What is the SMILES notation for 2-(1,3-benzodioxol-5-ylmethyl)guanidine?
The canonical SMILES for 2-(1,3-benzodioxol-5-ylmethyl)guanidine is NC(N)=NCc1ccc2c(c1)OCO2.
What is the InChIKey of 2-(1,3-benzodioxol-5-ylmethyl)guanidine?
The InChIKey is QVBNBQQABMECQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N3O2/c10-9(11)12-4-6-1-2-7-8(3-6)14-5-13-7/h1-3H,4-5H2,(H4,10,11,12).
What are the key properties of 2-(1,3-benzodioxol-5-ylmethyl)guanidine?
2-(1,3-benzodioxol-5-ylmethyl)guanidine has a molecular weight of 193.21 g/mol, XLogP of 0.19, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-ylmethyl)guanidine is sourced from PubChem (CID 28410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).