2-cyclopropyl-1-methyl-1-(oxan-4-ylmethyl)guanidine

C11H21N3O — CID 63706881

IUPAC2-cyclopropyl-1-methyl-1-(oxan-4-ylmethyl)guanidine
SMILESCN(CC1CCOCC1)/C(N)=N/C1CC1
InChIInChI=1S/C11H21N3O/c1-14(11(12)13-10-2-3-10)8-9-4-6-15-7-5-9/h9-10H,2-8H2,1H3,(H2,12,13)
InChIKeyJHEXPUBRFYCRSD-UHFFFAOYSA-N
MW211.31 g/mol
LogP0.82
Rot. Bonds3

About 2-cyclopropyl-1-methyl-1-(oxan-4-ylmethyl)guanidine

2-cyclopropyl-1-methyl-1-(oxan-4-ylmethyl)guanidine (PubChem CID 63706881) has the molecular formula C11H21N3O and a molecular weight of 211.31 g/mol. Its IUPAC name is 2-cyclopropyl-1-methyl-1-(oxan-4-ylmethyl)guanidine.

Molecular Properties

Compound Name2-cyclopropyl-1-methyl-1-(oxan-4-ylmethyl)guanidine
PubChem CID63706881
Molecular FormulaC11H21N3O
Molecular Weight211.31 g/mol
Exact Mass211.17
IUPAC Name2-cyclopropyl-1-methyl-1-(oxan-4-ylmethyl)guanidine
SMILESCN(CC1CCOCC1)/C(N)=N/C1CC1
InChIInChI=1S/C11H21N3O/c1-14(11(12)13-10-2-3-10)8-9-4-6-15-7-5-9/h9-10H,2-8H2,1H3,(H2,12,13)
InChIKeyJHEXPUBRFYCRSD-UHFFFAOYSA-N
XLogP0.82
TPSA50.85 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.31
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-cyclopropyl-1-methyl-1-(oxan-4-ylmethyl)guanidine?
The IUPAC name of 2-cyclopropyl-1-methyl-1-(oxan-4-ylmethyl)guanidine (CID 63706881) is 2-cyclopropyl-1-methyl-1-(oxan-4-ylmethyl)guanidine.
What is the SMILES notation for 2-cyclopropyl-1-methyl-1-(oxan-4-ylmethyl)guanidine?
The canonical SMILES for 2-cyclopropyl-1-methyl-1-(oxan-4-ylmethyl)guanidine is CN(CC1CCOCC1)/C(N)=N/C1CC1.
What is the InChIKey of 2-cyclopropyl-1-methyl-1-(oxan-4-ylmethyl)guanidine?
The InChIKey is JHEXPUBRFYCRSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N3O/c1-14(11(12)13-10-2-3-10)8-9-4-6-15-7-5-9/h9-10H,2-8H2,1H3,(H2,12,13).
What are the key properties of 2-cyclopropyl-1-methyl-1-(oxan-4-ylmethyl)guanidine?
2-cyclopropyl-1-methyl-1-(oxan-4-ylmethyl)guanidine has a molecular weight of 211.31 g/mol, XLogP of 0.82, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-1-methyl-1-(oxan-4-ylmethyl)guanidine is sourced from PubChem (CID 63706881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).