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

C13H27N3O — CID 111622990

IUPAC2-[(2-tert-butyloxan-3-yl)methyl]-1-ethylguanidine
SMILESCCN/C(N)=N/CC1CCCOC1C(C)(C)C
InChIInChI=1S/C13H27N3O/c1-5-15-12(14)16-9-10-7-6-8-17-11(10)13(2,3)4/h10-11H,5-9H2,1-4H3,(H3,14,15,16)
InChIKeyJOTFLPJKGNBVHJ-UHFFFAOYSA-N
MW241.38 g/mol
LogP1.75
Rot. Bonds3

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

2-[(2-tert-butyloxan-3-yl)methyl]-1-ethylguanidine (PubChem CID 111622990) has the molecular formula C13H27N3O and a molecular weight of 241.38 g/mol. Its IUPAC name is 2-[(2-tert-butyloxan-3-yl)methyl]-1-ethylguanidine.

Molecular Properties

Compound Name2-[(2-tert-butyloxan-3-yl)methyl]-1-ethylguanidine
PubChem CID111622990
Molecular FormulaC13H27N3O
Molecular Weight241.38 g/mol
Exact Mass241.22
IUPAC Name2-[(2-tert-butyloxan-3-yl)methyl]-1-ethylguanidine
SMILESCCN/C(N)=N/CC1CCCOC1C(C)(C)C
InChIInChI=1S/C13H27N3O/c1-5-15-12(14)16-9-10-7-6-8-17-11(10)13(2,3)4/h10-11H,5-9H2,1-4H3,(H3,14,15,16)
InChIKeyJOTFLPJKGNBVHJ-UHFFFAOYSA-N
XLogP1.75
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.38
LogP ≤ 51.75
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

2-[(2-tert-butyloxan-3-yl)methyl]-1-propylguanidine;hydroiodide
CID 111816155
2-[(2-tert-butyloxan-3-yl)methyl]-1-cyclopropylguanidine
CID 111428540
N-[2-[[N'-[(2-tert-butyloxan-3-yl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]acetamide
CID 111623534
N-[2-[[N'-[(2-tert-butyloxan-3-yl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide
CID 111623655
2-[(2-tert-butyloxan-3-yl)methyl]-1-[2-(diethylamino)ethyl]-3-ethylguanidine
CID 111623256
2-[(2-tert-butyloxan-3-yl)methyl]-1-[2-(diethylamino)ethyl]-3-ethylguanidine;hydroiodide
CID 111623255
2-[(2-tert-butyloxan-3-yl)methyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide
CID 111816129
2-[(2-tert-butyloxan-3-yl)methyl]-1-ethyl-3-[2-(2-methoxyethoxy)ethyl]guanidine
CID 111624132
2-[(2-tert-butyloxan-3-yl)methyl]-1-ethyl-3-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
CID 111624509
2-[(2-tert-butyloxan-3-yl)methyl]-1-ethyl-3-[2-[2-methoxyethyl(methyl)amino]ethyl]guanidine
CID 111623442
2-[(2-tert-butyloxan-3-yl)methyl]-1-ethyl-3-[4-(2-methoxyethoxy)butyl]guanidine;hydroiodide
CID 111622935
1-[(2-tert-butyloxan-3-yl)methyl]-3-ethyl-2-[(1-methylpiperidin-4-yl)methyl]guanidine
CID 111623190

Frequently Asked Questions

What is the IUPAC name of 2-[(2-tert-butyloxan-3-yl)methyl]-1-ethylguanidine?
The IUPAC name of 2-[(2-tert-butyloxan-3-yl)methyl]-1-ethylguanidine (CID 111622990) is 2-[(2-tert-butyloxan-3-yl)methyl]-1-ethylguanidine.
What is the SMILES notation for 2-[(2-tert-butyloxan-3-yl)methyl]-1-ethylguanidine?
The canonical SMILES for 2-[(2-tert-butyloxan-3-yl)methyl]-1-ethylguanidine is CCN/C(N)=N/CC1CCCOC1C(C)(C)C.
What is the InChIKey of 2-[(2-tert-butyloxan-3-yl)methyl]-1-ethylguanidine?
The InChIKey is JOTFLPJKGNBVHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27N3O/c1-5-15-12(14)16-9-10-7-6-8-17-11(10)13(2,3)4/h10-11H,5-9H2,1-4H3,(H3,14,15,16).
What are the key properties of 2-[(2-tert-butyloxan-3-yl)methyl]-1-ethylguanidine?
2-[(2-tert-butyloxan-3-yl)methyl]-1-ethylguanidine has a molecular weight of 241.38 g/mol, XLogP of 1.75, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-tert-butyloxan-3-yl)methyl]-1-ethylguanidine is sourced from PubChem (CID 111622990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).