2-[(3-bromo-4-methoxyphenyl)methyl]-1,3-diethylguanidine

C13H20BrN3O — CID 91642147

IUPAC2-[(3-bromo-4-methoxyphenyl)methyl]-1,3-diethylguanidine
SMILESCCNC(=NCc1ccc(OC)c(Br)c1)NCC
InChIInChI=1S/C13H20BrN3O/c1-4-15-13(16-5-2)17-9-10-6-7-12(18-3)11(14)8-10/h6-8H,4-5,9H2,1-3H3,(H2,15,16,17)
InChIKeyGTJFRRYBALFFSI-UHFFFAOYSA-N
MW314.23 g/mol
LogP2.53
Rot. Bonds5

About 2-[(3-bromo-4-methoxyphenyl)methyl]-1,3-diethylguanidine

2-[(3-bromo-4-methoxyphenyl)methyl]-1,3-diethylguanidine (PubChem CID 91642147) has the molecular formula C13H20BrN3O and a molecular weight of 314.23 g/mol. Its IUPAC name is 2-[(3-bromo-4-methoxyphenyl)methyl]-1,3-diethylguanidine.

Molecular Properties

Compound Name2-[(3-bromo-4-methoxyphenyl)methyl]-1,3-diethylguanidine
PubChem CID91642147
Molecular FormulaC13H20BrN3O
Molecular Weight314.23 g/mol
Exact Mass313.08
IUPAC Name2-[(3-bromo-4-methoxyphenyl)methyl]-1,3-diethylguanidine
SMILESCCNC(=NCc1ccc(OC)c(Br)c1)NCC
InChIInChI=1S/C13H20BrN3O/c1-4-15-13(16-5-2)17-9-10-6-7-12(18-3)11(14)8-10/h6-8H,4-5,9H2,1-3H3,(H2,15,16,17)
InChIKeyGTJFRRYBALFFSI-UHFFFAOYSA-N
XLogP2.53
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.23
LogP ≤ 52.53
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-[(3-bromo-4-methoxyphenyl)methyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine
CID 111235713
2-[(3-bromo-4-methoxyphenyl)methyl]-1-ethyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine
CID 111955803
1-(1,3-benzodioxol-5-ylmethyl)-2-[(3-bromo-4-methoxyphenyl)methyl]-3-ethylguanidine
CID 111844829
2-[(3-bromo-4-methoxyphenyl)methyl]-1-ethyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine
CID 111525504
2-[(3-bromo-4-methoxyphenyl)methyl]-1-ethyl-3-(3-pyrazol-1-ylpropyl)guanidine
CID 111905985
1-[(4-bromophenyl)methyl]-2-[(3,4-dimethoxyphenyl)methyl]-3-ethylguanidine
CID 111749856
2-[(3-ethoxy-4-methoxyphenyl)methyl]-1,3-diethylguanidine
CID 111335902
2-[(3-bromo-4-methoxyphenyl)methyl]-1-ethyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
CID 111584417
2-[(3-bromo-4-methoxyphenyl)methyl]-1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine;hydroiodide
CID 111701636
2-[(3-bromo-4-methoxyphenyl)methyl]-1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 109419375
1-ethyl-2-[(4-methoxy-3-methylphenyl)methyl]-3-propylguanidine;hydroiodide
CID 111225444
2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-(2-methoxyethyl)guanidine;hydroiodide
CID 110941007

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromo-4-methoxyphenyl)methyl]-1,3-diethylguanidine?
The IUPAC name of 2-[(3-bromo-4-methoxyphenyl)methyl]-1,3-diethylguanidine (CID 91642147) is 2-[(3-bromo-4-methoxyphenyl)methyl]-1,3-diethylguanidine.
What is the SMILES notation for 2-[(3-bromo-4-methoxyphenyl)methyl]-1,3-diethylguanidine?
The canonical SMILES for 2-[(3-bromo-4-methoxyphenyl)methyl]-1,3-diethylguanidine is CCNC(=NCc1ccc(OC)c(Br)c1)NCC.
What is the InChIKey of 2-[(3-bromo-4-methoxyphenyl)methyl]-1,3-diethylguanidine?
The InChIKey is GTJFRRYBALFFSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrN3O/c1-4-15-13(16-5-2)17-9-10-6-7-12(18-3)11(14)8-10/h6-8H,4-5,9H2,1-3H3,(H2,15,16,17).
What are the key properties of 2-[(3-bromo-4-methoxyphenyl)methyl]-1,3-diethylguanidine?
2-[(3-bromo-4-methoxyphenyl)methyl]-1,3-diethylguanidine has a molecular weight of 314.23 g/mol, XLogP of 2.53, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromo-4-methoxyphenyl)methyl]-1,3-diethylguanidine is sourced from PubChem (CID 91642147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).