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

C12H25N3O — CID 63706879

IUPAC2-tert-butyl-1-methyl-1-(oxan-4-ylmethyl)guanidine
SMILESCN(CC1CCOCC1)/C(N)=N/C(C)(C)C
InChIInChI=1S/C12H25N3O/c1-12(2,3)14-11(13)15(4)9-10-5-7-16-8-6-10/h10H,5-9H2,1-4H3,(H2,13,14)
InChIKeyDOSOHSYLLDCNAQ-UHFFFAOYSA-N
MW227.35 g/mol
LogP1.46
Rot. Bonds2

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

2-tert-butyl-1-methyl-1-(oxan-4-ylmethyl)guanidine (PubChem CID 63706879) has the molecular formula C12H25N3O and a molecular weight of 227.35 g/mol. Its IUPAC name is 2-tert-butyl-1-methyl-1-(oxan-4-ylmethyl)guanidine.

Molecular Properties

Compound Name2-tert-butyl-1-methyl-1-(oxan-4-ylmethyl)guanidine
PubChem CID63706879
Molecular FormulaC12H25N3O
Molecular Weight227.35 g/mol
Exact Mass227.20
IUPAC Name2-tert-butyl-1-methyl-1-(oxan-4-ylmethyl)guanidine
SMILESCN(CC1CCOCC1)/C(N)=N/C(C)(C)C
InChIInChI=1S/C12H25N3O/c1-12(2,3)14-11(13)15(4)9-10-5-7-16-8-6-10/h10H,5-9H2,1-4H3,(H2,13,14)
InChIKeyDOSOHSYLLDCNAQ-UHFFFAOYSA-N
XLogP1.46
TPSA50.85 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.35
LogP ≤ 51.46
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-ylmethyl)guanidine?
The IUPAC name of 2-tert-butyl-1-methyl-1-(oxan-4-ylmethyl)guanidine (CID 63706879) is 2-tert-butyl-1-methyl-1-(oxan-4-ylmethyl)guanidine.
What is the SMILES notation for 2-tert-butyl-1-methyl-1-(oxan-4-ylmethyl)guanidine?
The canonical SMILES for 2-tert-butyl-1-methyl-1-(oxan-4-ylmethyl)guanidine is CN(CC1CCOCC1)/C(N)=N/C(C)(C)C.
What is the InChIKey of 2-tert-butyl-1-methyl-1-(oxan-4-ylmethyl)guanidine?
The InChIKey is DOSOHSYLLDCNAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25N3O/c1-12(2,3)14-11(13)15(4)9-10-5-7-16-8-6-10/h10H,5-9H2,1-4H3,(H2,13,14).
What are the key properties of 2-tert-butyl-1-methyl-1-(oxan-4-ylmethyl)guanidine?
2-tert-butyl-1-methyl-1-(oxan-4-ylmethyl)guanidine has a molecular weight of 227.35 g/mol, XLogP of 1.46, 2 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-ylmethyl)guanidine is sourced from PubChem (CID 63706879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).