2-[(2-ethylphenyl)methyl]-1-prop-2-enylguanidine;hydroiodide

C13H20IN3 — CID 111456476

IUPAC2-[(2-ethylphenyl)methyl]-1-prop-2-enylguanidine;hydroiodide
SMILESC=CCN/C(N)=N/Cc1ccccc1CC.I
InChIInChI=1S/C13H19N3.HI/c1-3-9-15-13(14)16-10-12-8-6-5-7-11(12)4-2;/h3,5-8H,1,4,9-10H2,2H3,(H3,14,15,16);1H
InChIKeyFKVBYLPFBMKFIN-UHFFFAOYSA-N
MW345.23 g/mol
LogP2.46
Rot. Bonds5

About 2-[(2-ethylphenyl)methyl]-1-prop-2-enylguanidine;hydroiodide

2-[(2-ethylphenyl)methyl]-1-prop-2-enylguanidine;hydroiodide (PubChem CID 111456476) has the molecular formula C13H20IN3 and a molecular weight of 345.23 g/mol. Its IUPAC name is 2-[(2-ethylphenyl)methyl]-1-prop-2-enylguanidine;hydroiodide.

Molecular Properties

Compound Name2-[(2-ethylphenyl)methyl]-1-prop-2-enylguanidine;hydroiodide
PubChem CID111456476
Molecular FormulaC13H20IN3
Molecular Weight345.23 g/mol
Exact Mass345.07
IUPAC Name2-[(2-ethylphenyl)methyl]-1-prop-2-enylguanidine;hydroiodide
SMILESC=CCN/C(N)=N/Cc1ccccc1CC.I
InChIInChI=1S/C13H19N3.HI/c1-3-9-15-13(14)16-10-12-8-6-5-7-11(12)4-2;/h3,5-8H,1,4,9-10H2,2H3,(H3,14,15,16);1H
InChIKeyFKVBYLPFBMKFIN-UHFFFAOYSA-N
XLogP2.46
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.23
LogP ≤ 52.46
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

2-[(2-ethylphenyl)methyl]-1-prop-2-enylguanidine
CID 111456477
2-[[2-[(dimethylamino)methyl]phenyl]methyl]-1-prop-2-enylguanidine;hydroiodide
CID 110913863
2-[[2-(dimethylsulfamoyl)phenyl]methyl]-1-prop-2-enylguanidine
CID 110914558
2-[[3-[[[amino-(prop-2-enylamino)methylidene]amino]methyl]phenyl]methyl]-1-prop-2-enylguanidine;hydroiodide
CID 110062247
2-[(2-ethylphenyl)methyl]-1-(4-methylphenyl)guanidine
CID 111817684
2-[(1,6-dimethyl-2-oxo-3-pyridinyl)methyl]-1-prop-2-enylguanidine
CID 120602824
2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-1-prop-2-enylguanidine
CID 111824658
2-[(2-methylpyrimidin-4-yl)methyl]-1-prop-2-enylguanidine;hydroiodide
CID 119119982
4-[[[amino-(prop-2-enylamino)methylidene]amino]methyl]benzamide
CID 110918617
2-[[2-(diethylaminomethyl)phenyl]methyl]-1-(2-methylprop-2-enyl)guanidine;hydroiodide
CID 111036327
3-[[[amino-(prop-2-enylamino)methylidene]amino]methyl]-N-methylbenzamide
CID 110918655
2-[(2-methylphenyl)methyl]-1-propylguanidine;hydroiodide
CID 110912166

Frequently Asked Questions

What is the IUPAC name of 2-[(2-ethylphenyl)methyl]-1-prop-2-enylguanidine;hydroiodide?
The IUPAC name of 2-[(2-ethylphenyl)methyl]-1-prop-2-enylguanidine;hydroiodide (CID 111456476) is 2-[(2-ethylphenyl)methyl]-1-prop-2-enylguanidine;hydroiodide.
What is the SMILES notation for 2-[(2-ethylphenyl)methyl]-1-prop-2-enylguanidine;hydroiodide?
The canonical SMILES for 2-[(2-ethylphenyl)methyl]-1-prop-2-enylguanidine;hydroiodide is C=CCN/C(N)=N/Cc1ccccc1CC.I.
What is the InChIKey of 2-[(2-ethylphenyl)methyl]-1-prop-2-enylguanidine;hydroiodide?
The InChIKey is FKVBYLPFBMKFIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3.HI/c1-3-9-15-13(14)16-10-12-8-6-5-7-11(12)4-2;/h3,5-8H,1,4,9-10H2,2H3,(H3,14,15,16);1H.
What are the key properties of 2-[(2-ethylphenyl)methyl]-1-prop-2-enylguanidine;hydroiodide?
2-[(2-ethylphenyl)methyl]-1-prop-2-enylguanidine;hydroiodide has a molecular weight of 345.23 g/mol, XLogP of 2.46, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-ethylphenyl)methyl]-1-prop-2-enylguanidine;hydroiodide is sourced from PubChem (CID 111456476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).