2-[(2-bromophenyl)methyl]-1-(3,4-dimethoxyphenyl)guanidine

C16H18BrN3O2 — CID 111045422

IUPAC2-[(2-bromophenyl)methyl]-1-(3,4-dimethoxyphenyl)guanidine
SMILESCOc1ccc(N/C(N)=N/Cc2ccccc2Br)cc1OC
InChIInChI=1S/C16H18BrN3O2/c1-21-14-8-7-12(9-15(14)22-2)20-16(18)19-10-11-5-3-4-6-13(11)17/h3-9H,10H2,1-2H3,(H3,18,19,20)
InChIKeyATAQNOHABNHPSG-UHFFFAOYSA-N
MW364.24 g/mol
LogP3.39
Rot. Bonds5

About 2-[(2-bromophenyl)methyl]-1-(3,4-dimethoxyphenyl)guanidine

2-[(2-bromophenyl)methyl]-1-(3,4-dimethoxyphenyl)guanidine (PubChem CID 111045422) has the molecular formula C16H18BrN3O2 and a molecular weight of 364.24 g/mol. Its IUPAC name is 2-[(2-bromophenyl)methyl]-1-(3,4-dimethoxyphenyl)guanidine.

Molecular Properties

Compound Name2-[(2-bromophenyl)methyl]-1-(3,4-dimethoxyphenyl)guanidine
PubChem CID111045422
Molecular FormulaC16H18BrN3O2
Molecular Weight364.24 g/mol
Exact Mass363.06
IUPAC Name2-[(2-bromophenyl)methyl]-1-(3,4-dimethoxyphenyl)guanidine
SMILESCOc1ccc(N/C(N)=N/Cc2ccccc2Br)cc1OC
InChIInChI=1S/C16H18BrN3O2/c1-21-14-8-7-12(9-15(14)22-2)20-16(18)19-10-11-5-3-4-6-13(11)17/h3-9H,10H2,1-2H3,(H3,18,19,20)
InChIKeyATAQNOHABNHPSG-UHFFFAOYSA-N
XLogP3.39
TPSA68.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.24
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[(5-bromo-2-methoxyphenyl)methyl]-1-(3,4-dimethoxyphenyl)guanidine
CID 111092798
2-[(2-bromo-4,5-dimethoxyphenyl)methyl]-1-phenylguanidine;hydroiodide
CID 110930620
2-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-1-(3,4-dimethoxyphenyl)guanidine
CID 111095426
1-(3,4-dimethoxyphenyl)-2-[[4-(2-methoxyphenoxy)phenyl]methyl]guanidine
CID 111808554
1-(3,4-dimethoxyphenyl)-2-[2-(2-fluorophenyl)ethyl]guanidine
CID 111031502
1-(3,4-dimethoxyphenyl)-2-[(1-methyl-3-phenylpyrazol-4-yl)methyl]guanidine
CID 110028964
2-[2-(2-chlorophenyl)ethyl]-1-(3,4-dimethoxyphenyl)guanidine;hydroiodide
CID 111044381
2-[(2-bromo-4,5-dimethoxyphenyl)methyl]-1-(3,5-dimethylphenyl)guanidine
CID 111098917
2-[(2-bromo-4,5-dimethoxyphenyl)methyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide
CID 111098950
2-[(5-bromo-2-methoxyphenyl)methyl]-1-(4-ethylphenyl)guanidine
CID 111092792
1-[2-(2-bromophenyl)ethyl]-3-(3,4-dimethoxyphenyl)urea
CID 49110917
2-[(2,3-dimethoxyphenyl)methyl]-1-(3,4-dimethylphenyl)guanidine
CID 111045820

Frequently Asked Questions

What is the IUPAC name of 2-[(2-bromophenyl)methyl]-1-(3,4-dimethoxyphenyl)guanidine?
The IUPAC name of 2-[(2-bromophenyl)methyl]-1-(3,4-dimethoxyphenyl)guanidine (CID 111045422) is 2-[(2-bromophenyl)methyl]-1-(3,4-dimethoxyphenyl)guanidine.
What is the SMILES notation for 2-[(2-bromophenyl)methyl]-1-(3,4-dimethoxyphenyl)guanidine?
The canonical SMILES for 2-[(2-bromophenyl)methyl]-1-(3,4-dimethoxyphenyl)guanidine is COc1ccc(N/C(N)=N/Cc2ccccc2Br)cc1OC.
What is the InChIKey of 2-[(2-bromophenyl)methyl]-1-(3,4-dimethoxyphenyl)guanidine?
The InChIKey is ATAQNOHABNHPSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrN3O2/c1-21-14-8-7-12(9-15(14)22-2)20-16(18)19-10-11-5-3-4-6-13(11)17/h3-9H,10H2,1-2H3,(H3,18,19,20).
What are the key properties of 2-[(2-bromophenyl)methyl]-1-(3,4-dimethoxyphenyl)guanidine?
2-[(2-bromophenyl)methyl]-1-(3,4-dimethoxyphenyl)guanidine has a molecular weight of 364.24 g/mol, XLogP of 3.39, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-bromophenyl)methyl]-1-(3,4-dimethoxyphenyl)guanidine is sourced from PubChem (CID 111045422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).