2-[(3-bromo-4-methoxyphenyl)methyl]-1-(2-methylpropyl)guanidine

C13H20BrN3O — CID 111095628

IUPAC2-[(3-bromo-4-methoxyphenyl)methyl]-1-(2-methylpropyl)guanidine
SMILESCOc1ccc(C/N=C(\N)NCC(C)C)cc1Br
InChIInChI=1S/C13H20BrN3O/c1-9(2)7-16-13(15)17-8-10-4-5-12(18-3)11(14)6-10/h4-6,9H,7-8H2,1-3H3,(H3,15,16,17)
InChIKeyTZKFCSOTIQUKKP-UHFFFAOYSA-N
MW314.23 g/mol
LogP2.52
Rot. Bonds5

About 2-[(3-bromo-4-methoxyphenyl)methyl]-1-(2-methylpropyl)guanidine

2-[(3-bromo-4-methoxyphenyl)methyl]-1-(2-methylpropyl)guanidine (PubChem CID 111095628) 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-(2-methylpropyl)guanidine.

Molecular Properties

Compound Name2-[(3-bromo-4-methoxyphenyl)methyl]-1-(2-methylpropyl)guanidine
PubChem CID111095628
Molecular FormulaC13H20BrN3O
Molecular Weight314.23 g/mol
Exact Mass313.08
IUPAC Name2-[(3-bromo-4-methoxyphenyl)methyl]-1-(2-methylpropyl)guanidine
SMILESCOc1ccc(C/N=C(\N)NCC(C)C)cc1Br
InChIInChI=1S/C13H20BrN3O/c1-9(2)7-16-13(15)17-8-10-4-5-12(18-3)11(14)6-10/h4-6,9H,7-8H2,1-3H3,(H3,15,16,17)
InChIKeyTZKFCSOTIQUKKP-UHFFFAOYSA-N
XLogP2.52
TPSA59.64 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 ≤ 52.52
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-[(4-methoxy-3-methylphenyl)methyl]-1-(2-methylpropyl)guanidine;hydroiodide
CID 111095709
2-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-1-(2-methylpropyl)guanidine
CID 111048172
2-[(3-methoxy-4-propoxyphenyl)methyl]-1-(2-methylpropyl)guanidine;hydroiodide
CID 111049649
2-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-1-(2-methylpropyl)guanidine
CID 111085673
2-[(3-bromo-4-methoxyphenyl)methyl]-1-(4-methylphenyl)guanidine;hydroiodide
CID 111095641
2-[(4-ethoxy-3-fluorophenyl)methyl]-1-(2-methylpropyl)guanidine
CID 111804379
1-(2-methylpropyl)-2-[(2,4,5-trimethoxyphenyl)methyl]guanidine
CID 111032474
2-[(3-bromo-4-methoxyphenyl)methyl]-1,3-diethylguanidine
CID 91642147
2-[(3,4-dimethoxyphenyl)methyl]-1-[2-(2-methoxyphenoxy)propyl]guanidine;hydroiodide
CID 111820591
2-[(4-methoxy-3-methylphenyl)methyl]-1-(3-methylbutyl)guanidine
CID 111095698
2-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-1-(2-methylpropyl)guanidine
CID 111805056
1-[(3-bromo-4-methoxyphenyl)methyl]-2-methyl-3-(2-methylpropyl)guanidine;hydroiodide
CID 111180420

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromo-4-methoxyphenyl)methyl]-1-(2-methylpropyl)guanidine?
The IUPAC name of 2-[(3-bromo-4-methoxyphenyl)methyl]-1-(2-methylpropyl)guanidine (CID 111095628) is 2-[(3-bromo-4-methoxyphenyl)methyl]-1-(2-methylpropyl)guanidine.
What is the SMILES notation for 2-[(3-bromo-4-methoxyphenyl)methyl]-1-(2-methylpropyl)guanidine?
The canonical SMILES for 2-[(3-bromo-4-methoxyphenyl)methyl]-1-(2-methylpropyl)guanidine is COc1ccc(C/N=C(\N)NCC(C)C)cc1Br.
What is the InChIKey of 2-[(3-bromo-4-methoxyphenyl)methyl]-1-(2-methylpropyl)guanidine?
The InChIKey is TZKFCSOTIQUKKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrN3O/c1-9(2)7-16-13(15)17-8-10-4-5-12(18-3)11(14)6-10/h4-6,9H,7-8H2,1-3H3,(H3,15,16,17).
What are the key properties of 2-[(3-bromo-4-methoxyphenyl)methyl]-1-(2-methylpropyl)guanidine?
2-[(3-bromo-4-methoxyphenyl)methyl]-1-(2-methylpropyl)guanidine has a molecular weight of 314.23 g/mol, XLogP of 2.52, 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-(2-methylpropyl)guanidine is sourced from PubChem (CID 111095628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).