2-[2-(4-bromophenoxy)ethyl]-1-(4-methylphenyl)guanidine

C16H18BrN3O — CID 111088991

IUPAC2-[2-(4-bromophenoxy)ethyl]-1-(4-methylphenyl)guanidine
SMILESCc1ccc(N/C(N)=N/CCOc2ccc(Br)cc2)cc1
InChIInChI=1S/C16H18BrN3O/c1-12-2-6-14(7-3-12)20-16(18)19-10-11-21-15-8-4-13(17)5-9-15/h2-9H,10-11H2,1H3,(H3,18,19,20)
InChIKeyZCYVEKCVDPCVKG-UHFFFAOYSA-N
MW348.24 g/mol
LogP3.56
Rot. Bonds5

About 2-[2-(4-bromophenoxy)ethyl]-1-(4-methylphenyl)guanidine

2-[2-(4-bromophenoxy)ethyl]-1-(4-methylphenyl)guanidine (PubChem CID 111088991) has the molecular formula C16H18BrN3O and a molecular weight of 348.24 g/mol. Its IUPAC name is 2-[2-(4-bromophenoxy)ethyl]-1-(4-methylphenyl)guanidine.

Molecular Properties

Compound Name2-[2-(4-bromophenoxy)ethyl]-1-(4-methylphenyl)guanidine
PubChem CID111088991
Molecular FormulaC16H18BrN3O
Molecular Weight348.24 g/mol
Exact Mass347.06
IUPAC Name2-[2-(4-bromophenoxy)ethyl]-1-(4-methylphenyl)guanidine
SMILESCc1ccc(N/C(N)=N/CCOc2ccc(Br)cc2)cc1
InChIInChI=1S/C16H18BrN3O/c1-12-2-6-14(7-3-12)20-16(18)19-10-11-21-15-8-4-13(17)5-9-15/h2-9H,10-11H2,1H3,(H3,18,19,20)
InChIKeyZCYVEKCVDPCVKG-UHFFFAOYSA-N
XLogP3.56
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.24
LogP ≤ 53.56
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'}

Analyze 2-[2-(4-bromophenoxy)ethyl]-1-(4-methylphenyl)guanidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(4-methylphenyl)-2-[2-[4-(trifluoromethyl)phenoxy]ethyl]guanidine;hydroiodide
CID 111073048
1-tert-butyl-2-[2-(4-methylphenoxy)ethyl]guanidine
CID 111026835
2-[2-(4-bromophenoxy)ethyl]-1-propan-2-ylguanidine
CID 111088989
2-[2-(3,5-dimethylphenoxy)ethyl]-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide
CID 111078554
2-[2-(4-bromophenoxy)ethyl]-1-(1-methoxypropan-2-yl)guanidine
CID 111089027
1-(4-ethoxyphenyl)-2-(2-hydroxyethyl)guanidine
CID 90644712
1-(4-ethoxyphenyl)-2-propylguanidine;hydrochloride
CID 90644750
1-(4-methylphenyl)-2-(2-sulfamoylethyl)guanidine
CID 111046601
2-[3-(2-methylphenoxy)propyl]-1-(4-methylphenyl)guanidine
CID 111803572
1-(4-methylphenyl)-2-[2-(2-methylsulfonylethoxy)ethyl]guanidine
CID 111819796
2-[2-(3,4-difluorophenoxy)ethyl]-1-(3-methylphenyl)guanidine;hydroiodide
CID 111806119
1-(3,5-dimethylphenyl)-2-[4-(4-fluorophenoxy)butyl]guanidine;hydroiodide
CID 111037157

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-bromophenoxy)ethyl]-1-(4-methylphenyl)guanidine?
The IUPAC name of 2-[2-(4-bromophenoxy)ethyl]-1-(4-methylphenyl)guanidine (CID 111088991) is 2-[2-(4-bromophenoxy)ethyl]-1-(4-methylphenyl)guanidine.
What is the SMILES notation for 2-[2-(4-bromophenoxy)ethyl]-1-(4-methylphenyl)guanidine?
The canonical SMILES for 2-[2-(4-bromophenoxy)ethyl]-1-(4-methylphenyl)guanidine is Cc1ccc(N/C(N)=N/CCOc2ccc(Br)cc2)cc1.
What is the InChIKey of 2-[2-(4-bromophenoxy)ethyl]-1-(4-methylphenyl)guanidine?
The InChIKey is ZCYVEKCVDPCVKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrN3O/c1-12-2-6-14(7-3-12)20-16(18)19-10-11-21-15-8-4-13(17)5-9-15/h2-9H,10-11H2,1H3,(H3,18,19,20).
What are the key properties of 2-[2-(4-bromophenoxy)ethyl]-1-(4-methylphenyl)guanidine?
2-[2-(4-bromophenoxy)ethyl]-1-(4-methylphenyl)guanidine has a molecular weight of 348.24 g/mol, XLogP of 3.56, 5 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-(4-methylphenyl)guanidine is sourced from PubChem (CID 111088991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).