2-[[2-(ethoxymethyl)phenyl]methyl]-1-ethylguanidine

C13H21N3O — CID 55063954

IUPAC2-[[2-(ethoxymethyl)phenyl]methyl]-1-ethylguanidine
SMILESCCN/C(N)=N/Cc1ccccc1COCC
InChIInChI=1S/C13H21N3O/c1-3-15-13(14)16-9-11-7-5-6-8-12(11)10-17-4-2/h5-8H,3-4,9-10H2,1-2H3,(H3,14,15,16)
InChIKeyKIGATRKEIMRKQH-UHFFFAOYSA-N
MW235.33 g/mol
LogP1.65
Rot. Bonds6

About 2-[[2-(ethoxymethyl)phenyl]methyl]-1-ethylguanidine

2-[[2-(ethoxymethyl)phenyl]methyl]-1-ethylguanidine (PubChem CID 55063954) has the molecular formula C13H21N3O and a molecular weight of 235.33 g/mol. Its IUPAC name is 2-[[2-(ethoxymethyl)phenyl]methyl]-1-ethylguanidine.

Molecular Properties

Compound Name2-[[2-(ethoxymethyl)phenyl]methyl]-1-ethylguanidine
PubChem CID55063954
Molecular FormulaC13H21N3O
Molecular Weight235.33 g/mol
Exact Mass235.17
IUPAC Name2-[[2-(ethoxymethyl)phenyl]methyl]-1-ethylguanidine
SMILESCCN/C(N)=N/Cc1ccccc1COCC
InChIInChI=1S/C13H21N3O/c1-3-15-13(14)16-9-11-7-5-6-8-12(11)10-17-4-2/h5-8H,3-4,9-10H2,1-2H3,(H3,14,15,16)
InChIKeyKIGATRKEIMRKQH-UHFFFAOYSA-N
XLogP1.65
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 51.65
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-(ethoxymethyl)phenyl]methyl]-1-(2-methoxyethyl)guanidine;hydroiodide
CID 110914959
1-(cyclobutylmethyl)-2-[[2-(ethoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111054224
1-(2-methylpropyl)-2-[[2-(propoxymethyl)phenyl]methyl]guanidine
CID 111070700
2-[(2-chlorophenyl)methyl]-1-ethylguanidine
CID 62364154
1,3-diethyl-2-[[2-(propoxymethyl)phenyl]methyl]guanidine
CID 110925827
1-(3-ethoxypropyl)-2-[[2-(hydroxymethyl)phenyl]methyl]guanidine
CID 111077313
2-[[2-(ethoxymethyl)phenyl]methyl]-1-ethyl-3-(2-methoxy-2-methylpropyl)guanidine
CID 111607065
2-[[2-(ethoxymethyl)phenyl]methyl]-1-ethyl-3-(2-methoxy-2-methylpropyl)guanidine;hydroiodide
CID 111607064
2-[[2-(ethoxymethyl)phenyl]methyl]-1-ethyl-3-[2-(2-methoxyphenyl)ethyl]guanidine
CID 111339409
2-[[2-(ethoxymethyl)phenyl]methyl]-1-ethyl-3-(furan-2-ylmethyl)guanidine
CID 110937324
1-(2-methylpropyl)-2-[[2-(phenylmethoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111053690
2-[[2-(ethoxymethyl)phenyl]methyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine;hydroiodide
CID 111721056

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(ethoxymethyl)phenyl]methyl]-1-ethylguanidine?
The IUPAC name of 2-[[2-(ethoxymethyl)phenyl]methyl]-1-ethylguanidine (CID 55063954) is 2-[[2-(ethoxymethyl)phenyl]methyl]-1-ethylguanidine.
What is the SMILES notation for 2-[[2-(ethoxymethyl)phenyl]methyl]-1-ethylguanidine?
The canonical SMILES for 2-[[2-(ethoxymethyl)phenyl]methyl]-1-ethylguanidine is CCN/C(N)=N/Cc1ccccc1COCC.
What is the InChIKey of 2-[[2-(ethoxymethyl)phenyl]methyl]-1-ethylguanidine?
The InChIKey is KIGATRKEIMRKQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O/c1-3-15-13(14)16-9-11-7-5-6-8-12(11)10-17-4-2/h5-8H,3-4,9-10H2,1-2H3,(H3,14,15,16).
What are the key properties of 2-[[2-(ethoxymethyl)phenyl]methyl]-1-ethylguanidine?
2-[[2-(ethoxymethyl)phenyl]methyl]-1-ethylguanidine has a molecular weight of 235.33 g/mol, XLogP of 1.65, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(ethoxymethyl)phenyl]methyl]-1-ethylguanidine is sourced from PubChem (CID 55063954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).