1-[(2-tert-butyloxan-3-yl)methyl]-2,3-dimethylguanidine

C13H27N3O — CID 111428538

IUPAC1-[(2-tert-butyloxan-3-yl)methyl]-2,3-dimethylguanidine
SMILESC/N=C(\NC)NCC1CCCOC1C(C)(C)C
InChIInChI=1S/C13H27N3O/c1-13(2,3)11-10(7-6-8-17-11)9-16-12(14-4)15-5/h10-11H,6-9H2,1-5H3,(H2,14,15,16)
InChIKeyVSNZWLDFQVBQDF-UHFFFAOYSA-N
MW241.38 g/mol
LogP1.62
Rot. Bonds2

About 1-[(2-tert-butyloxan-3-yl)methyl]-2,3-dimethylguanidine

1-[(2-tert-butyloxan-3-yl)methyl]-2,3-dimethylguanidine (PubChem CID 111428538) has the molecular formula C13H27N3O and a molecular weight of 241.38 g/mol. Its IUPAC name is 1-[(2-tert-butyloxan-3-yl)methyl]-2,3-dimethylguanidine.

Molecular Properties

Compound Name1-[(2-tert-butyloxan-3-yl)methyl]-2,3-dimethylguanidine
PubChem CID111428538
Molecular FormulaC13H27N3O
Molecular Weight241.38 g/mol
Exact Mass241.22
IUPAC Name1-[(2-tert-butyloxan-3-yl)methyl]-2,3-dimethylguanidine
SMILESC/N=C(\NC)NCC1CCCOC1C(C)(C)C
InChIInChI=1S/C13H27N3O/c1-13(2,3)11-10(7-6-8-17-11)9-16-12(14-4)15-5/h10-11H,6-9H2,1-5H3,(H2,14,15,16)
InChIKeyVSNZWLDFQVBQDF-UHFFFAOYSA-N
XLogP1.62
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.38
LogP ≤ 51.62
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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Related Compounds

N-[2-[[N-[(2-tert-butyloxan-3-yl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-2-methylpropanamide
CID 111623824
1-[(2-tert-butyloxan-3-yl)methyl]-3-(3-ethoxypropyl)-2-methylguanidine
CID 111623010
1-[(2-tert-butyloxan-3-yl)methyl]-3-[3-(methanesulfonamido)propyl]-2-methylguanidine
CID 111623870
1-[(5-bromothiophen-2-yl)methyl]-3-[(2-tert-butyloxan-3-yl)methyl]-2-methylguanidine
CID 111623106
1-[(2-tert-butyloxan-3-yl)methyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine
CID 111792370
1-[(4-bromothiophen-2-yl)methyl]-3-[(2-tert-butyloxan-3-yl)methyl]-2-methylguanidine
CID 111624324
1-[(2-tert-butyloxan-3-yl)methyl]-3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2-methylguanidine
CID 119141335
1-[(2-tert-butyloxan-3-yl)methyl]-2-methyl-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine
CID 111623616
1-[(2-tert-butyloxan-3-yl)methyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine
CID 111624440
1-[(2-tert-butyloxan-3-yl)methyl]-2-methyl-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 111622911
1,2-dimethyl-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine
CID 111478585
N-[(2-tert-butyloxan-3-yl)methyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide
CID 119160766

Frequently Asked Questions

What is the IUPAC name of 1-[(2-tert-butyloxan-3-yl)methyl]-2,3-dimethylguanidine?
The IUPAC name of 1-[(2-tert-butyloxan-3-yl)methyl]-2,3-dimethylguanidine (CID 111428538) is 1-[(2-tert-butyloxan-3-yl)methyl]-2,3-dimethylguanidine.
What is the SMILES notation for 1-[(2-tert-butyloxan-3-yl)methyl]-2,3-dimethylguanidine?
The canonical SMILES for 1-[(2-tert-butyloxan-3-yl)methyl]-2,3-dimethylguanidine is C/N=C(\NC)NCC1CCCOC1C(C)(C)C.
What is the InChIKey of 1-[(2-tert-butyloxan-3-yl)methyl]-2,3-dimethylguanidine?
The InChIKey is VSNZWLDFQVBQDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27N3O/c1-13(2,3)11-10(7-6-8-17-11)9-16-12(14-4)15-5/h10-11H,6-9H2,1-5H3,(H2,14,15,16).
What are the key properties of 1-[(2-tert-butyloxan-3-yl)methyl]-2,3-dimethylguanidine?
1-[(2-tert-butyloxan-3-yl)methyl]-2,3-dimethylguanidine has a molecular weight of 241.38 g/mol, XLogP of 1.62, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-tert-butyloxan-3-yl)methyl]-2,3-dimethylguanidine is sourced from PubChem (CID 111428538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).