2-(3,3-dimethylbutyl)-1-ethyl-3-prop-2-enylguanidine;hydroiodide

C12H26IN3 — CID 136925989

IUPAC2-(3,3-dimethylbutyl)-1-ethyl-3-prop-2-enylguanidine;hydroiodide
SMILESC=CCN/C(=N/CCC(C)(C)C)NCC.I
InChIInChI=1S/C12H25N3.HI/c1-6-9-14-11(13-7-2)15-10-8-12(3,4)5;/h6H,1,7-10H2,2-5H3,(H2,13,14,15);1H
InChIKeyFZYXGSUEXGYCTO-UHFFFAOYSA-N
MW339.27 g/mol
LogP2.78
Rot. Bonds5

About 2-(3,3-dimethylbutyl)-1-ethyl-3-prop-2-enylguanidine;hydroiodide

2-(3,3-dimethylbutyl)-1-ethyl-3-prop-2-enylguanidine;hydroiodide (PubChem CID 136925989) has the molecular formula C12H26IN3 and a molecular weight of 339.27 g/mol. Its IUPAC name is 2-(3,3-dimethylbutyl)-1-ethyl-3-prop-2-enylguanidine;hydroiodide.

Molecular Properties

Compound Name2-(3,3-dimethylbutyl)-1-ethyl-3-prop-2-enylguanidine;hydroiodide
PubChem CID136925989
Molecular FormulaC12H26IN3
Molecular Weight339.27 g/mol
Exact Mass339.12
IUPAC Name2-(3,3-dimethylbutyl)-1-ethyl-3-prop-2-enylguanidine;hydroiodide
SMILESC=CCN/C(=N/CCC(C)(C)C)NCC.I
InChIInChI=1S/C12H25N3.HI/c1-6-9-14-11(13-7-2)15-10-8-12(3,4)5;/h6H,1,7-10H2,2-5H3,(H2,13,14,15);1H
InChIKeyFZYXGSUEXGYCTO-UHFFFAOYSA-N
XLogP2.78
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.27
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-[2-[[ethylamino-(prop-2-enylamino)methylidene]amino]ethyl]acetamide;hydroiodide
CID 136925839
2-(4,4-dimethylpentyl)-1,3-diethylguanidine
CID 111444529
1-ethyl-2-(2-methyl-2-methylsulfanylpropyl)-3-prop-2-enylguanidine
CID 111609594
2-[2-(2-butoxyethoxy)ethyl]-1-ethyl-3-prop-2-enylguanidine;hydroiodide
CID 136924566
2-[4-(diethylamino)butyl]-1-ethyl-3-prop-2-enylguanidine
CID 136925526
2-(2-butoxyethyl)-1-ethyl-3-prop-2-enylguanidine
CID 136926090
3-[[ethylamino-(prop-2-enylamino)methylidene]amino]-2,2-dimethylpropanamide
CID 110982887
methyl 7-[[ethylamino-(prop-2-enylamino)methylidene]amino]heptanoate;hydroiodide
CID 136926037
propan-2-yl 3-[[ethylamino-(prop-2-enylamino)methylidene]amino]propanoate;hydroiodide
CID 136925787
2-[2-(3,5-dimethylphenoxy)ethyl]-1-ethyl-3-prop-2-enylguanidine;hydroiodide
CID 136925431
2-[2-[cyclopropyl(propan-2-yl)amino]ethyl]-1-ethyl-3-prop-2-enylguanidine;hydroiodide
CID 136925955
2-[2-(2,5-dioxoimidazolidin-1-yl)ethyl]-1-ethyl-3-prop-2-enylguanidine
CID 136922386

Frequently Asked Questions

What is the IUPAC name of 2-(3,3-dimethylbutyl)-1-ethyl-3-prop-2-enylguanidine;hydroiodide?
The IUPAC name of 2-(3,3-dimethylbutyl)-1-ethyl-3-prop-2-enylguanidine;hydroiodide (CID 136925989) is 2-(3,3-dimethylbutyl)-1-ethyl-3-prop-2-enylguanidine;hydroiodide.
What is the SMILES notation for 2-(3,3-dimethylbutyl)-1-ethyl-3-prop-2-enylguanidine;hydroiodide?
The canonical SMILES for 2-(3,3-dimethylbutyl)-1-ethyl-3-prop-2-enylguanidine;hydroiodide is C=CCN/C(=N/CCC(C)(C)C)NCC.I.
What is the InChIKey of 2-(3,3-dimethylbutyl)-1-ethyl-3-prop-2-enylguanidine;hydroiodide?
The InChIKey is FZYXGSUEXGYCTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25N3.HI/c1-6-9-14-11(13-7-2)15-10-8-12(3,4)5;/h6H,1,7-10H2,2-5H3,(H2,13,14,15);1H.
What are the key properties of 2-(3,3-dimethylbutyl)-1-ethyl-3-prop-2-enylguanidine;hydroiodide?
2-(3,3-dimethylbutyl)-1-ethyl-3-prop-2-enylguanidine;hydroiodide has a molecular weight of 339.27 g/mol, XLogP of 2.78, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3-dimethylbutyl)-1-ethyl-3-prop-2-enylguanidine;hydroiodide is sourced from PubChem (CID 136925989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).