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

C15H24BrN3O2 — CID 111608477

IUPAC1-[2-(4-bromophenoxy)ethyl]-3-(2-methoxy-2-methylpropyl)-2-methylguanidine
SMILESC/N=C(/NCCOc1ccc(Br)cc1)NCC(C)(C)OC
InChIInChI=1S/C15H24BrN3O2/c1-15(2,20-4)11-19-14(17-3)18-9-10-21-13-7-5-12(16)6-8-13/h5-8H,9-11H2,1-4H3,(H2,17,18,19)
InChIKeyBTUJTKWRZXOXHM-UHFFFAOYSA-N
MW358.28 g/mol
LogP2.42
Rot. Bonds7

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

1-[2-(4-bromophenoxy)ethyl]-3-(2-methoxy-2-methylpropyl)-2-methylguanidine (PubChem CID 111608477) has the molecular formula C15H24BrN3O2 and a molecular weight of 358.28 g/mol. Its IUPAC name is 1-[2-(4-bromophenoxy)ethyl]-3-(2-methoxy-2-methylpropyl)-2-methylguanidine.

Molecular Properties

Compound Name1-[2-(4-bromophenoxy)ethyl]-3-(2-methoxy-2-methylpropyl)-2-methylguanidine
PubChem CID111608477
Molecular FormulaC15H24BrN3O2
Molecular Weight358.28 g/mol
Exact Mass357.11
IUPAC Name1-[2-(4-bromophenoxy)ethyl]-3-(2-methoxy-2-methylpropyl)-2-methylguanidine
SMILESC/N=C(/NCCOc1ccc(Br)cc1)NCC(C)(C)OC
InChIInChI=1S/C15H24BrN3O2/c1-15(2,20-4)11-19-14(17-3)18-9-10-21-13-7-5-12(16)6-8-13/h5-8H,9-11H2,1-4H3,(H2,17,18,19)
InChIKeyBTUJTKWRZXOXHM-UHFFFAOYSA-N
XLogP2.42
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.28
LogP ≤ 52.42
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-(4-bromophenoxy)ethyl]-3-(2-ethoxyethyl)-2-methylguanidine
CID 111894661
1-[2-(3-chlorophenoxy)ethyl]-3-(2-methoxy-2-methylpropyl)-2-methylguanidine;hydroiodide
CID 111606748
1-(2-methoxy-2-methylpropyl)-2-methyl-3-[2-(2-methylphenoxy)ethyl]guanidine
CID 111605309
1-(2-methoxyethyl)-3-(2-methoxy-2-methylpropyl)-2-methylguanidine
CID 111605777
1-[[4-(2-methoxyethoxy)phenyl]methyl]-3-(2-methoxy-2-methylpropyl)-2-methylguanidine;hydroiodide
CID 111605168
N-[3-[2-[[N-(2-methoxy-2-methylpropyl)-N'-methylcarbamimidoyl]amino]ethoxy]phenyl]acetamide
CID 111608171
1-[2-(4-bromophenoxy)ethyl]-3-cyclopentyl-2-methylguanidine;hydroiodide
CID 110990870
1-[2-(4-bromophenyl)sulfanyl-2-methylpropyl]-3-[2-(2-methoxyethoxy)ethyl]-2-methylguanidine;hydroiodide
CID 111527756
1-(2-ethoxyethyl)-3-[2-(4-methoxyphenoxy)ethyl]-2-methylguanidine;hydroiodide
CID 111410220
2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-(2-phenoxyethyl)guanidine
CID 111611474
1-(2-methoxy-2-methylpropyl)-2-methyl-3-[2-(2-methylpropoxy)ethyl]guanidine
CID 111605965
1-[2-(4-methoxyphenoxy)ethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine
CID 111778938

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-bromophenoxy)ethyl]-3-(2-methoxy-2-methylpropyl)-2-methylguanidine?
The IUPAC name of 1-[2-(4-bromophenoxy)ethyl]-3-(2-methoxy-2-methylpropyl)-2-methylguanidine (CID 111608477) is 1-[2-(4-bromophenoxy)ethyl]-3-(2-methoxy-2-methylpropyl)-2-methylguanidine.
What is the SMILES notation for 1-[2-(4-bromophenoxy)ethyl]-3-(2-methoxy-2-methylpropyl)-2-methylguanidine?
The canonical SMILES for 1-[2-(4-bromophenoxy)ethyl]-3-(2-methoxy-2-methylpropyl)-2-methylguanidine is C/N=C(/NCCOc1ccc(Br)cc1)NCC(C)(C)OC.
What is the InChIKey of 1-[2-(4-bromophenoxy)ethyl]-3-(2-methoxy-2-methylpropyl)-2-methylguanidine?
The InChIKey is BTUJTKWRZXOXHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24BrN3O2/c1-15(2,20-4)11-19-14(17-3)18-9-10-21-13-7-5-12(16)6-8-13/h5-8H,9-11H2,1-4H3,(H2,17,18,19).
What are the key properties of 1-[2-(4-bromophenoxy)ethyl]-3-(2-methoxy-2-methylpropyl)-2-methylguanidine?
1-[2-(4-bromophenoxy)ethyl]-3-(2-methoxy-2-methylpropyl)-2-methylguanidine has a molecular weight of 358.28 g/mol, XLogP of 2.42, 7 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-methoxy-2-methylpropyl)-2-methylguanidine is sourced from PubChem (CID 111608477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).