2-[2-(4-bromophenoxy)ethyl]-1,3-diethylguanidine

C13H20BrN3O — CID 110930173

IUPAC2-[2-(4-bromophenoxy)ethyl]-1,3-diethylguanidine
SMILESCCNC(=NCCOc1ccc(Br)cc1)NCC
InChIInChI=1S/C13H20BrN3O/c1-3-15-13(16-4-2)17-9-10-18-12-7-5-11(14)6-8-12/h5-8H,3-4,9-10H2,1-2H3,(H2,15,16,17)
InChIKeyJNEGYRJSAKJXNY-UHFFFAOYSA-N
MW314.23 g/mol
LogP2.40
Rot. Bonds6

About 2-[2-(4-bromophenoxy)ethyl]-1,3-diethylguanidine

2-[2-(4-bromophenoxy)ethyl]-1,3-diethylguanidine (PubChem CID 110930173) has the molecular formula C13H20BrN3O and a molecular weight of 314.23 g/mol. Its IUPAC name is 2-[2-(4-bromophenoxy)ethyl]-1,3-diethylguanidine.

Molecular Properties

Compound Name2-[2-(4-bromophenoxy)ethyl]-1,3-diethylguanidine
PubChem CID110930173
Molecular FormulaC13H20BrN3O
Molecular Weight314.23 g/mol
Exact Mass313.08
IUPAC Name2-[2-(4-bromophenoxy)ethyl]-1,3-diethylguanidine
SMILESCCNC(=NCCOc1ccc(Br)cc1)NCC
InChIInChI=1S/C13H20BrN3O/c1-3-15-13(16-4-2)17-9-10-18-12-7-5-11(14)6-8-12/h5-8H,3-4,9-10H2,1-2H3,(H2,15,16,17)
InChIKeyJNEGYRJSAKJXNY-UHFFFAOYSA-N
XLogP2.40
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.23
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

2-[2-(4-bromophenoxy)ethyl]-1-ethyl-3-propan-2-ylguanidine
CID 111126105
1-[2-(4-bromophenoxy)ethyl]-3-ethyl-2-(3-methoxypropyl)guanidine
CID 110974665
1-[2-(4-bromophenoxy)ethyl]-3-ethyl-2-(3,3,3-trifluoropropyl)guanidine
CID 109472375
1-[2-(4-bromophenoxy)ethyl]-2-(4-ethoxybutyl)-3-ethylguanidine
CID 111945189
1-[2-(4-bromophenoxy)ethyl]-3-ethyl-2-[3-(oxan-4-ylmethoxy)propyl]guanidine
CID 111644664
1-[2-(4-bromophenoxy)ethyl]-3-ethyl-2-[3-(oxolan-3-ylmethoxy)propyl]guanidine
CID 111648126
1-ethyl-2-[2-(2-methoxyethoxy)ethyl]-3-[2-(4-methylphenoxy)ethyl]guanidine
CID 111276791
2-[2-(4-bromophenoxy)ethyl]-1-propan-2-ylguanidine
CID 111088989
1-[2-(4-bromophenoxy)ethyl]-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine
CID 109431561
1-ethyl-3-(2-methoxyethyl)-2-[3-(4-methylphenoxy)propyl]guanidine
CID 110940236
1-[2-(4-bromophenoxy)ethyl]-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine;hydroiodide
CID 109431560
1-[2-(4-bromophenoxy)ethyl]-3-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]guanidine;hydroiodide
CID 111672591

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-bromophenoxy)ethyl]-1,3-diethylguanidine?
The IUPAC name of 2-[2-(4-bromophenoxy)ethyl]-1,3-diethylguanidine (CID 110930173) is 2-[2-(4-bromophenoxy)ethyl]-1,3-diethylguanidine.
What is the SMILES notation for 2-[2-(4-bromophenoxy)ethyl]-1,3-diethylguanidine?
The canonical SMILES for 2-[2-(4-bromophenoxy)ethyl]-1,3-diethylguanidine is CCNC(=NCCOc1ccc(Br)cc1)NCC.
What is the InChIKey of 2-[2-(4-bromophenoxy)ethyl]-1,3-diethylguanidine?
The InChIKey is JNEGYRJSAKJXNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrN3O/c1-3-15-13(16-4-2)17-9-10-18-12-7-5-11(14)6-8-12/h5-8H,3-4,9-10H2,1-2H3,(H2,15,16,17).
What are the key properties of 2-[2-(4-bromophenoxy)ethyl]-1,3-diethylguanidine?
2-[2-(4-bromophenoxy)ethyl]-1,3-diethylguanidine has a molecular weight of 314.23 g/mol, XLogP of 2.40, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-bromophenoxy)ethyl]-1,3-diethylguanidine is sourced from PubChem (CID 110930173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).