1-(3-methylbutyl)-2-[2-(oxan-2-yl)ethyl]guanidine;hydroiodide

C13H28IN3O — CID 110018751

IUPAC1-(3-methylbutyl)-2-[2-(oxan-2-yl)ethyl]guanidine;hydroiodide
SMILESCC(C)CCN/C(N)=N/CCC1CCCCO1.I
InChIInChI=1S/C13H27N3O.HI/c1-11(2)6-8-15-13(14)16-9-7-12-5-3-4-10-17-12;/h11-12H,3-10H2,1-2H3,(H3,14,15,16);1H
InChIKeyDXPSXHZKDBJIQE-UHFFFAOYSA-N
MW369.29 g/mol
LogP2.51
Rot. Bonds6

About 1-(3-methylbutyl)-2-[2-(oxan-2-yl)ethyl]guanidine;hydroiodide

1-(3-methylbutyl)-2-[2-(oxan-2-yl)ethyl]guanidine;hydroiodide (PubChem CID 110018751) has the molecular formula C13H28IN3O and a molecular weight of 369.29 g/mol. Its IUPAC name is 1-(3-methylbutyl)-2-[2-(oxan-2-yl)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(3-methylbutyl)-2-[2-(oxan-2-yl)ethyl]guanidine;hydroiodide
PubChem CID110018751
Molecular FormulaC13H28IN3O
Molecular Weight369.29 g/mol
Exact Mass369.13
IUPAC Name1-(3-methylbutyl)-2-[2-(oxan-2-yl)ethyl]guanidine;hydroiodide
SMILESCC(C)CCN/C(N)=N/CCC1CCCCO1.I
InChIInChI=1S/C13H27N3O.HI/c1-11(2)6-8-15-13(14)16-9-7-12-5-3-4-10-17-12;/h11-12H,3-10H2,1-2H3,(H3,14,15,16);1H
InChIKeyDXPSXHZKDBJIQE-UHFFFAOYSA-N
XLogP2.51
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.29
LogP ≤ 52.51
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': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-tert-butyl-2-[2-(oxan-2-yl)ethyl]guanidine;hydroiodide
CID 110018771
2-(3-cyclopentylpropyl)-1-(3-methylbutyl)guanidine
CID 111062741
1-ethyl-3-(5-methylhexan-2-yl)-2-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide
CID 111203889
2-octyl-1-[2-(oxolan-2-yl)ethyl]guanidine
CID 111041837
2-(3-cyclopropylpropyl)-1-(3-methylbutyl)guanidine;hydroiodide
CID 111816691
1-(1-methoxypropan-2-yl)-2-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide
CID 111041892
2-(3-ethoxypropyl)-1-[2-(oxolan-2-yl)ethyl]guanidine
CID 111041849
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide
CID 111041844
1-methyl-3-(3-methylbutyl)-1-[2-(oxan-2-yl)ethyl]urea
CID 110426616
6-methyl-1-(oxan-2-yl)heptan-3-amine
CID 115834272
N'-[2-(oxan-2-yl)ethyl]cyclopentanecarboximidamide
CID 106000913
N-[3-[[amino-(3-methylbutylamino)methylidene]amino]propyl]cyclobutanecarboxamide;hydroiodide
CID 111752297

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylbutyl)-2-[2-(oxan-2-yl)ethyl]guanidine;hydroiodide?
The IUPAC name of 1-(3-methylbutyl)-2-[2-(oxan-2-yl)ethyl]guanidine;hydroiodide (CID 110018751) is 1-(3-methylbutyl)-2-[2-(oxan-2-yl)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(3-methylbutyl)-2-[2-(oxan-2-yl)ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-(3-methylbutyl)-2-[2-(oxan-2-yl)ethyl]guanidine;hydroiodide is CC(C)CCN/C(N)=N/CCC1CCCCO1.I.
What is the InChIKey of 1-(3-methylbutyl)-2-[2-(oxan-2-yl)ethyl]guanidine;hydroiodide?
The InChIKey is DXPSXHZKDBJIQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27N3O.HI/c1-11(2)6-8-15-13(14)16-9-7-12-5-3-4-10-17-12;/h11-12H,3-10H2,1-2H3,(H3,14,15,16);1H.
What are the key properties of 1-(3-methylbutyl)-2-[2-(oxan-2-yl)ethyl]guanidine;hydroiodide?
1-(3-methylbutyl)-2-[2-(oxan-2-yl)ethyl]guanidine;hydroiodide has a molecular weight of 369.29 g/mol, XLogP of 2.51, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylbutyl)-2-[2-(oxan-2-yl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 110018751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).