1-[2-(4-bromophenoxy)ethyl]-3-(2-ethoxyethyl)-2-methylguanidine

C14H22BrN3O2 — CID 111894661

IUPAC1-[2-(4-bromophenoxy)ethyl]-3-(2-ethoxyethyl)-2-methylguanidine
SMILESCCOCCN/C(=N\C)NCCOc1ccc(Br)cc1
InChIInChI=1S/C14H22BrN3O2/c1-3-19-10-8-17-14(16-2)18-9-11-20-13-6-4-12(15)5-7-13/h4-7H,3,8-11H2,1-2H3,(H2,16,17,18)
InChIKeySEVAKRNKTQHFCG-UHFFFAOYSA-N
MW344.25 g/mol
LogP2.03
Rot. Bonds8

About 1-[2-(4-bromophenoxy)ethyl]-3-(2-ethoxyethyl)-2-methylguanidine

1-[2-(4-bromophenoxy)ethyl]-3-(2-ethoxyethyl)-2-methylguanidine (PubChem CID 111894661) has the molecular formula C14H22BrN3O2 and a molecular weight of 344.25 g/mol. Its IUPAC name is 1-[2-(4-bromophenoxy)ethyl]-3-(2-ethoxyethyl)-2-methylguanidine.

Molecular Properties

Compound Name1-[2-(4-bromophenoxy)ethyl]-3-(2-ethoxyethyl)-2-methylguanidine
PubChem CID111894661
Molecular FormulaC14H22BrN3O2
Molecular Weight344.25 g/mol
Exact Mass343.09
IUPAC Name1-[2-(4-bromophenoxy)ethyl]-3-(2-ethoxyethyl)-2-methylguanidine
SMILESCCOCCN/C(=N\C)NCCOc1ccc(Br)cc1
InChIInChI=1S/C14H22BrN3O2/c1-3-19-10-8-17-14(16-2)18-9-11-20-13-6-4-12(15)5-7-13/h4-7H,3,8-11H2,1-2H3,(H2,16,17,18)
InChIKeySEVAKRNKTQHFCG-UHFFFAOYSA-N
XLogP2.03
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.25
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-(2-ethoxyethyl)-3-[2-(4-methoxyphenoxy)ethyl]-2-methylguanidine;hydroiodide
CID 111410220
1-[2-(3-bromophenoxy)ethyl]-3-(2-ethoxyethyl)-2-methylguanidine;hydroiodide
CID 111895518
1-(2-ethoxyethyl)-3-[3-(4-fluorophenoxy)propyl]-2-methylguanidine;hydroiodide
CID 111896666
1-(3-ethoxypropyl)-3-[2-(4-methoxyphenoxy)ethyl]-2-methylguanidine
CID 111222989
1-[2-(4-bromophenoxy)ethyl]-3-(2-methoxy-2-methylpropyl)-2-methylguanidine
CID 111608477
1-(3-ethoxypropyl)-2-methyl-3-[3-(4-methylphenoxy)propyl]guanidine
CID 111223381
1-(4-ethoxybutyl)-2-methyl-3-[2-(4-methylphenoxy)ethyl]guanidine
CID 111276879
1-[2-(4-bromophenoxy)ethyl]-2-(4-ethoxybutyl)-3-ethylguanidine
CID 111945189
1-[2-(2-butoxyethoxy)ethyl]-2-methyl-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide
CID 111499478
1-(2-butoxyethyl)-2-methyl-3-(2-phenoxyethyl)guanidine
CID 111006643
1-[2-(4-bromophenoxy)ethyl]-3-cyclopentyl-2-methylguanidine;hydroiodide
CID 110990870
1-(2-ethoxyethyl)-3-[2-(3-fluorophenoxy)ethyl]-2-methylguanidine
CID 111894291

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-bromophenoxy)ethyl]-3-(2-ethoxyethyl)-2-methylguanidine?
The IUPAC name of 1-[2-(4-bromophenoxy)ethyl]-3-(2-ethoxyethyl)-2-methylguanidine (CID 111894661) is 1-[2-(4-bromophenoxy)ethyl]-3-(2-ethoxyethyl)-2-methylguanidine.
What is the SMILES notation for 1-[2-(4-bromophenoxy)ethyl]-3-(2-ethoxyethyl)-2-methylguanidine?
The canonical SMILES for 1-[2-(4-bromophenoxy)ethyl]-3-(2-ethoxyethyl)-2-methylguanidine is CCOCCN/C(=N\C)NCCOc1ccc(Br)cc1.
What is the InChIKey of 1-[2-(4-bromophenoxy)ethyl]-3-(2-ethoxyethyl)-2-methylguanidine?
The InChIKey is SEVAKRNKTQHFCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22BrN3O2/c1-3-19-10-8-17-14(16-2)18-9-11-20-13-6-4-12(15)5-7-13/h4-7H,3,8-11H2,1-2H3,(H2,16,17,18).
What are the key properties of 1-[2-(4-bromophenoxy)ethyl]-3-(2-ethoxyethyl)-2-methylguanidine?
1-[2-(4-bromophenoxy)ethyl]-3-(2-ethoxyethyl)-2-methylguanidine has a molecular weight of 344.25 g/mol, XLogP of 2.03, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-bromophenoxy)ethyl]-3-(2-ethoxyethyl)-2-methylguanidine is sourced from PubChem (CID 111894661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).