2-tert-butyl-1-methyl-1-(oxan-4-yl)guanidine

C11H23N3O — CID 62364759

IUPAC2-tert-butyl-1-methyl-1-(oxan-4-yl)guanidine
SMILESCN(/C(N)=N/C(C)(C)C)C1CCOCC1
InChIInChI=1S/C11H23N3O/c1-11(2,3)13-10(12)14(4)9-5-7-15-8-6-9/h9H,5-8H2,1-4H3,(H2,12,13)
InChIKeyIWKXGFBMKTZGJE-UHFFFAOYSA-N
MW213.32 g/mol
LogP1.21
Rot. Bonds1

About 2-tert-butyl-1-methyl-1-(oxan-4-yl)guanidine

2-tert-butyl-1-methyl-1-(oxan-4-yl)guanidine (PubChem CID 62364759) has the molecular formula C11H23N3O and a molecular weight of 213.32 g/mol. Its IUPAC name is 2-tert-butyl-1-methyl-1-(oxan-4-yl)guanidine.

Molecular Properties

Compound Name2-tert-butyl-1-methyl-1-(oxan-4-yl)guanidine
PubChem CID62364759
Molecular FormulaC11H23N3O
Molecular Weight213.32 g/mol
Exact Mass213.18
IUPAC Name2-tert-butyl-1-methyl-1-(oxan-4-yl)guanidine
SMILESCN(/C(N)=N/C(C)(C)C)C1CCOCC1
InChIInChI=1S/C11H23N3O/c1-11(2,3)13-10(12)14(4)9-5-7-15-8-6-9/h9H,5-8H2,1-4H3,(H2,12,13)
InChIKeyIWKXGFBMKTZGJE-UHFFFAOYSA-N
XLogP1.21
TPSA50.85 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.32
LogP ≤ 51.21
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-tert-butyl-1-methyl-1-(oxan-4-yl)guanidine?
The IUPAC name of 2-tert-butyl-1-methyl-1-(oxan-4-yl)guanidine (CID 62364759) is 2-tert-butyl-1-methyl-1-(oxan-4-yl)guanidine.
What is the SMILES notation for 2-tert-butyl-1-methyl-1-(oxan-4-yl)guanidine?
The canonical SMILES for 2-tert-butyl-1-methyl-1-(oxan-4-yl)guanidine is CN(/C(N)=N/C(C)(C)C)C1CCOCC1.
What is the InChIKey of 2-tert-butyl-1-methyl-1-(oxan-4-yl)guanidine?
The InChIKey is IWKXGFBMKTZGJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23N3O/c1-11(2,3)13-10(12)14(4)9-5-7-15-8-6-9/h9H,5-8H2,1-4H3,(H2,12,13).
What are the key properties of 2-tert-butyl-1-methyl-1-(oxan-4-yl)guanidine?
2-tert-butyl-1-methyl-1-(oxan-4-yl)guanidine has a molecular weight of 213.32 g/mol, XLogP of 1.21, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-1-methyl-1-(oxan-4-yl)guanidine is sourced from PubChem (CID 62364759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).