1-[(2,6-dimethyloxan-4-yl)methyl]-2-(2-methylprop-2-enyl)guanidine

C13H25N3O — CID 120679848

IUPAC1-[(2,6-dimethyloxan-4-yl)methyl]-2-(2-methylprop-2-enyl)guanidine
SMILESC=C(C)C/N=C(\N)NCC1CC(C)OC(C)C1
InChIInChI=1S/C13H25N3O/c1-9(2)7-15-13(14)16-8-12-5-10(3)17-11(4)6-12/h10-12H,1,5-8H2,2-4H3,(H3,14,15,16)
InChIKeyFOZJKLMNFBQGGL-UHFFFAOYSA-N
MW239.36 g/mol
LogP1.67
Rot. Bonds4

About 1-[(2,6-dimethyloxan-4-yl)methyl]-2-(2-methylprop-2-enyl)guanidine

1-[(2,6-dimethyloxan-4-yl)methyl]-2-(2-methylprop-2-enyl)guanidine (PubChem CID 120679848) has the molecular formula C13H25N3O and a molecular weight of 239.36 g/mol. Its IUPAC name is 1-[(2,6-dimethyloxan-4-yl)methyl]-2-(2-methylprop-2-enyl)guanidine.

Molecular Properties

Compound Name1-[(2,6-dimethyloxan-4-yl)methyl]-2-(2-methylprop-2-enyl)guanidine
PubChem CID120679848
Molecular FormulaC13H25N3O
Molecular Weight239.36 g/mol
Exact Mass239.20
IUPAC Name1-[(2,6-dimethyloxan-4-yl)methyl]-2-(2-methylprop-2-enyl)guanidine
SMILESC=C(C)C/N=C(\N)NCC1CC(C)OC(C)C1
InChIInChI=1S/C13H25N3O/c1-9(2)7-15-13(14)16-8-12-5-10(3)17-11(4)6-12/h10-12H,1,5-8H2,2-4H3,(H3,14,15,16)
InChIKeyFOZJKLMNFBQGGL-UHFFFAOYSA-N
XLogP1.67
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.36
LogP ≤ 51.67
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-[(1-methylpiperidin-4-yl)methyl]-2-(2-methylprop-2-enyl)guanidine;hydroiodide
CID 111086810
1-cyclopropyl-2-(2-methylprop-2-enyl)guanidine
CID 115612296
2-(2-methylprop-2-enyl)-1-(6-oxaspiro[2.5]octan-2-ylmethyl)guanidine
CID 122082872
1-[[1-(cyclohexylmethyl)pyrrolidin-2-yl]methyl]-2-(2-methylprop-2-enyl)guanidine
CID 111807644
tert-butyl 3-[[[N'-(2-methylprop-2-enyl)carbamimidoyl]amino]methyl]pyrrolidine-1-carboxylate
CID 110032352
tert-butyl 3-[[[N'-(2-methylprop-2-enyl)carbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide
CID 111083006
N-[[(2R,6S)-2,6-dimethyloxan-4-yl]methyl]ethanamine
CID 165458731
2-(2-methylprop-2-enyl)-1-[3-(oxan-4-ylmethoxy)propyl]guanidine
CID 111644014
tert-butyl 2-[[[N'-(2-methylprop-2-enyl)carbamimidoyl]amino]methyl]piperidine-1-carboxylate
CID 111085931
2-(2-methylprop-2-enyl)-1-[(1-thiophen-2-ylsulfonylpyrrolidin-3-yl)methyl]guanidine
CID 120973075
1-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-2-(2-methylprop-2-enyl)guanidine
CID 111094832
1-(4,4-dimethylpentyl)-2-(2-methylprop-2-enyl)guanidine
CID 111637998

Frequently Asked Questions

What is the IUPAC name of 1-[(2,6-dimethyloxan-4-yl)methyl]-2-(2-methylprop-2-enyl)guanidine?
The IUPAC name of 1-[(2,6-dimethyloxan-4-yl)methyl]-2-(2-methylprop-2-enyl)guanidine (CID 120679848) is 1-[(2,6-dimethyloxan-4-yl)methyl]-2-(2-methylprop-2-enyl)guanidine.
What is the SMILES notation for 1-[(2,6-dimethyloxan-4-yl)methyl]-2-(2-methylprop-2-enyl)guanidine?
The canonical SMILES for 1-[(2,6-dimethyloxan-4-yl)methyl]-2-(2-methylprop-2-enyl)guanidine is C=C(C)C/N=C(\N)NCC1CC(C)OC(C)C1.
What is the InChIKey of 1-[(2,6-dimethyloxan-4-yl)methyl]-2-(2-methylprop-2-enyl)guanidine?
The InChIKey is FOZJKLMNFBQGGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3O/c1-9(2)7-15-13(14)16-8-12-5-10(3)17-11(4)6-12/h10-12H,1,5-8H2,2-4H3,(H3,14,15,16).
What are the key properties of 1-[(2,6-dimethyloxan-4-yl)methyl]-2-(2-methylprop-2-enyl)guanidine?
1-[(2,6-dimethyloxan-4-yl)methyl]-2-(2-methylprop-2-enyl)guanidine has a molecular weight of 239.36 g/mol, XLogP of 1.67, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,6-dimethyloxan-4-yl)methyl]-2-(2-methylprop-2-enyl)guanidine is sourced from PubChem (CID 120679848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).