1-ethyl-2-(oxan-4-ylmethyl)guanidine

C9H19N3O — CID 63362725

IUPAC1-ethyl-2-(oxan-4-ylmethyl)guanidine
SMILESCCN/C(N)=N/CC1CCOCC1
InChIInChI=1S/C9H19N3O/c1-2-11-9(10)12-7-8-3-5-13-6-4-8/h8H,2-7H2,1H3,(H3,10,11,12)
InChIKeyLRJODVUQGBIYMU-UHFFFAOYSA-N
MW185.27 g/mol
LogP0.34
Rot. Bonds3

About 1-ethyl-2-(oxan-4-ylmethyl)guanidine

1-ethyl-2-(oxan-4-ylmethyl)guanidine (PubChem CID 63362725) has the molecular formula C9H19N3O and a molecular weight of 185.27 g/mol. Its IUPAC name is 1-ethyl-2-(oxan-4-ylmethyl)guanidine.

Molecular Properties

Compound Name1-ethyl-2-(oxan-4-ylmethyl)guanidine
PubChem CID63362725
Molecular FormulaC9H19N3O
Molecular Weight185.27 g/mol
Exact Mass185.15
IUPAC Name1-ethyl-2-(oxan-4-ylmethyl)guanidine
SMILESCCN/C(N)=N/CC1CCOCC1
InChIInChI=1S/C9H19N3O/c1-2-11-9(10)12-7-8-3-5-13-6-4-8/h8H,2-7H2,1H3,(H3,10,11,12)
InChIKeyLRJODVUQGBIYMU-UHFFFAOYSA-N
XLogP0.34
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.27
LogP ≤ 50.34
H-Bond Donors ≤ 52
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 1-ethyl-2-(oxan-4-ylmethyl)guanidine?
The IUPAC name of 1-ethyl-2-(oxan-4-ylmethyl)guanidine (CID 63362725) is 1-ethyl-2-(oxan-4-ylmethyl)guanidine.
What is the SMILES notation for 1-ethyl-2-(oxan-4-ylmethyl)guanidine?
The canonical SMILES for 1-ethyl-2-(oxan-4-ylmethyl)guanidine is CCN/C(N)=N/CC1CCOCC1.
What is the InChIKey of 1-ethyl-2-(oxan-4-ylmethyl)guanidine?
The InChIKey is LRJODVUQGBIYMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19N3O/c1-2-11-9(10)12-7-8-3-5-13-6-4-8/h8H,2-7H2,1H3,(H3,10,11,12).
What are the key properties of 1-ethyl-2-(oxan-4-ylmethyl)guanidine?
1-ethyl-2-(oxan-4-ylmethyl)guanidine has a molecular weight of 185.27 g/mol, XLogP of 0.34, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-(oxan-4-ylmethyl)guanidine is sourced from PubChem (CID 63362725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).