1-[(5-bromo-2-fluorophenyl)methyl]-3-(4-ethoxybutyl)-2-methylguanidine

C15H23BrFN3O — CID 111946153

IUPAC1-[(5-bromo-2-fluorophenyl)methyl]-3-(4-ethoxybutyl)-2-methylguanidine
SMILESCCOCCCCN/C(=N\C)NCc1cc(Br)ccc1F
InChIInChI=1S/C15H23BrFN3O/c1-3-21-9-5-4-8-19-15(18-2)20-11-12-10-13(16)6-7-14(12)17/h6-7,10H,3-5,8-9,11H2,1-2H3,(H2,18,19,20)
InChIKeyVFHORTXHRBMAAT-UHFFFAOYSA-N
MW360.27 g/mol
LogP3.07
Rot. Bonds8

About 1-[(5-bromo-2-fluorophenyl)methyl]-3-(4-ethoxybutyl)-2-methylguanidine

1-[(5-bromo-2-fluorophenyl)methyl]-3-(4-ethoxybutyl)-2-methylguanidine (PubChem CID 111946153) has the molecular formula C15H23BrFN3O and a molecular weight of 360.27 g/mol. Its IUPAC name is 1-[(5-bromo-2-fluorophenyl)methyl]-3-(4-ethoxybutyl)-2-methylguanidine.

Molecular Properties

Compound Name1-[(5-bromo-2-fluorophenyl)methyl]-3-(4-ethoxybutyl)-2-methylguanidine
PubChem CID111946153
Molecular FormulaC15H23BrFN3O
Molecular Weight360.27 g/mol
Exact Mass359.10
IUPAC Name1-[(5-bromo-2-fluorophenyl)methyl]-3-(4-ethoxybutyl)-2-methylguanidine
SMILESCCOCCCCN/C(=N\C)NCc1cc(Br)ccc1F
InChIInChI=1S/C15H23BrFN3O/c1-3-21-9-5-4-8-19-15(18-2)20-11-12-10-13(16)6-7-14(12)17/h6-7,10H,3-5,8-9,11H2,1-2H3,(H2,18,19,20)
InChIKeyVFHORTXHRBMAAT-UHFFFAOYSA-N
XLogP3.07
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.27
LogP ≤ 53.07
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

1-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-3-(3-ethoxypropyl)-2-methylguanidine
CID 111223461
1-[(4-bromo-2-fluorophenyl)methyl]-3-(3-methoxypropyl)-2-methylguanidine
CID 111547979
1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-3-(4-ethoxybutyl)-2-methylguanidine
CID 111709171
N-[(5-bromo-2-fluorophenyl)methyl]-4-ethoxybutanamide
CID 112728062
1-[2-(5-bromo-2-fluorophenyl)ethyl]-3-butyl-2-methylguanidine;hydroiodide
CID 111152277
1-(4-ethoxybutyl)-3-[(4-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111231766
1-(4-ethoxybutyl)-3-[[2-(methoxymethyl)phenyl]methyl]-2-methylguanidine
CID 111944645
1-(4-ethoxybutyl)-3-(2-ethoxyethyl)-2-methylguanidine;hydroiodide
CID 111895134
1-(4-ethoxybutyl)-3-(3-ethoxypropyl)-2-methylguanidine
CID 111222873
1-[3-(2,4-dichlorophenyl)propyl]-3-(4-ethoxybutyl)-2-methylguanidine;hydroiodide
CID 111720487
1-[(4-bromo-3-fluorophenyl)methyl]-3-(2-ethoxyethyl)-2-methylguanidine;hydroiodide
CID 111566912
2-[3-(4-bromo-2-fluorophenyl)propyl]-1-(4-ethoxybutyl)-3-ethylguanidine
CID 111604367

Frequently Asked Questions

What is the IUPAC name of 1-[(5-bromo-2-fluorophenyl)methyl]-3-(4-ethoxybutyl)-2-methylguanidine?
The IUPAC name of 1-[(5-bromo-2-fluorophenyl)methyl]-3-(4-ethoxybutyl)-2-methylguanidine (CID 111946153) is 1-[(5-bromo-2-fluorophenyl)methyl]-3-(4-ethoxybutyl)-2-methylguanidine.
What is the SMILES notation for 1-[(5-bromo-2-fluorophenyl)methyl]-3-(4-ethoxybutyl)-2-methylguanidine?
The canonical SMILES for 1-[(5-bromo-2-fluorophenyl)methyl]-3-(4-ethoxybutyl)-2-methylguanidine is CCOCCCCN/C(=N\C)NCc1cc(Br)ccc1F.
What is the InChIKey of 1-[(5-bromo-2-fluorophenyl)methyl]-3-(4-ethoxybutyl)-2-methylguanidine?
The InChIKey is VFHORTXHRBMAAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23BrFN3O/c1-3-21-9-5-4-8-19-15(18-2)20-11-12-10-13(16)6-7-14(12)17/h6-7,10H,3-5,8-9,11H2,1-2H3,(H2,18,19,20).
What are the key properties of 1-[(5-bromo-2-fluorophenyl)methyl]-3-(4-ethoxybutyl)-2-methylguanidine?
1-[(5-bromo-2-fluorophenyl)methyl]-3-(4-ethoxybutyl)-2-methylguanidine has a molecular weight of 360.27 g/mol, XLogP of 3.07, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-bromo-2-fluorophenyl)methyl]-3-(4-ethoxybutyl)-2-methylguanidine is sourced from PubChem (CID 111946153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).