2-[(2,2-diethyl-1,3-dioxolan-4-yl)methyl]guanidine

C9H19N3O2 — CID 158101900

IUPAC2-[(2,2-diethyl-1,3-dioxolan-4-yl)methyl]guanidine
SMILESCCC1(CC)OCC(CN=C(N)N)O1
InChIInChI=1S/C9H19N3O2/c1-3-9(4-2)13-6-7(14-9)5-12-8(10)11/h7H,3-6H2,1-2H3,(H4,10,11,12)
InChIKeyRBWLGKXTVVEXAU-UHFFFAOYSA-N
MW201.27 g/mol
LogP0.19
Rot. Bonds4

About 2-[(2,2-diethyl-1,3-dioxolan-4-yl)methyl]guanidine

2-[(2,2-diethyl-1,3-dioxolan-4-yl)methyl]guanidine (PubChem CID 158101900) has the molecular formula C9H19N3O2 and a molecular weight of 201.27 g/mol. Its IUPAC name is 2-[(2,2-diethyl-1,3-dioxolan-4-yl)methyl]guanidine.

Molecular Properties

Compound Name2-[(2,2-diethyl-1,3-dioxolan-4-yl)methyl]guanidine
PubChem CID158101900
Molecular FormulaC9H19N3O2
Molecular Weight201.27 g/mol
Exact Mass201.15
IUPAC Name2-[(2,2-diethyl-1,3-dioxolan-4-yl)methyl]guanidine
SMILESCCC1(CC)OCC(CN=C(N)N)O1
InChIInChI=1S/C9H19N3O2/c1-3-9(4-2)13-6-7(14-9)5-12-8(10)11/h7H,3-6H2,1-2H3,(H4,10,11,12)
InChIKeyRBWLGKXTVVEXAU-UHFFFAOYSA-N
XLogP0.19
TPSA82.86 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.27
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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Frequently Asked Questions

What is the IUPAC name of 2-[(2,2-diethyl-1,3-dioxolan-4-yl)methyl]guanidine?
The IUPAC name of 2-[(2,2-diethyl-1,3-dioxolan-4-yl)methyl]guanidine (CID 158101900) is 2-[(2,2-diethyl-1,3-dioxolan-4-yl)methyl]guanidine.
What is the SMILES notation for 2-[(2,2-diethyl-1,3-dioxolan-4-yl)methyl]guanidine?
The canonical SMILES for 2-[(2,2-diethyl-1,3-dioxolan-4-yl)methyl]guanidine is CCC1(CC)OCC(CN=C(N)N)O1.
What is the InChIKey of 2-[(2,2-diethyl-1,3-dioxolan-4-yl)methyl]guanidine?
The InChIKey is RBWLGKXTVVEXAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19N3O2/c1-3-9(4-2)13-6-7(14-9)5-12-8(10)11/h7H,3-6H2,1-2H3,(H4,10,11,12).
What are the key properties of 2-[(2,2-diethyl-1,3-dioxolan-4-yl)methyl]guanidine?
2-[(2,2-diethyl-1,3-dioxolan-4-yl)methyl]guanidine has a molecular weight of 201.27 g/mol, XLogP of 0.19, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,2-diethyl-1,3-dioxolan-4-yl)methyl]guanidine is sourced from PubChem (CID 158101900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).