1-[(5-bromo-2-methoxyphenyl)methyl]-2-methyl-3-propylguanidine;hydroiodide

C13H21BrIN3O — CID 111228472

IUPAC1-[(5-bromo-2-methoxyphenyl)methyl]-2-methyl-3-propylguanidine;hydroiodide
SMILESCCCN/C(=N\C)NCc1cc(Br)ccc1OC.I
InChIInChI=1S/C13H20BrN3O.HI/c1-4-7-16-13(15-2)17-9-10-8-11(14)5-6-12(10)18-3;/h5-6,8H,4,7,9H2,1-3H3,(H2,15,16,17);1H
InChIKeyWKYHRISAFDZOTD-UHFFFAOYSA-N
MW442.14 g/mol
LogP3.15
Rot. Bonds5

About 1-[(5-bromo-2-methoxyphenyl)methyl]-2-methyl-3-propylguanidine;hydroiodide

1-[(5-bromo-2-methoxyphenyl)methyl]-2-methyl-3-propylguanidine;hydroiodide (PubChem CID 111228472) has the molecular formula C13H21BrIN3O and a molecular weight of 442.14 g/mol. Its IUPAC name is 1-[(5-bromo-2-methoxyphenyl)methyl]-2-methyl-3-propylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[(5-bromo-2-methoxyphenyl)methyl]-2-methyl-3-propylguanidine;hydroiodide
PubChem CID111228472
Molecular FormulaC13H21BrIN3O
Molecular Weight442.14 g/mol
Exact Mass440.99
IUPAC Name1-[(5-bromo-2-methoxyphenyl)methyl]-2-methyl-3-propylguanidine;hydroiodide
SMILESCCCN/C(=N\C)NCc1cc(Br)ccc1OC.I
InChIInChI=1S/C13H20BrN3O.HI/c1-4-7-16-13(15-2)17-9-10-8-11(14)5-6-12(10)18-3;/h5-6,8H,4,7,9H2,1-3H3,(H2,15,16,17);1H
InChIKeyWKYHRISAFDZOTD-UHFFFAOYSA-N
XLogP3.15
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.14
LogP ≤ 53.15
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-[(5-bromo-2-methoxyphenyl)methyl]-3-butyl-2-methylguanidine;hydroiodide
CID 111150893
1-[(5-bromo-2-methoxyphenyl)methyl]-2,3-dimethylguanidine;hydroiodide
CID 110930285
1-[(5-bromo-2-methoxyphenyl)methyl]-2,3-dimethylguanidine
CID 110930286
2-methyl-1-propyl-3-[(2,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111225506
1-[(4-bromo-2-methylphenyl)methyl]-2-methyl-3-propylguanidine;hydroiodide
CID 111782785
1-[(2-bromo-4,5-dimethoxyphenyl)methyl]-2-methyl-3-propylguanidine
CID 111225525
1-[(5-bromo-2-methoxyphenyl)methyl]-3-cyclopropyl-2-methylguanidine;hydroiodide
CID 110934926
1-[(5-bromo-2-methoxyphenyl)methyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111700122
1-[(5-bromo-2-methoxyphenyl)methyl]-3-[3-(cyclopropylmethoxy)propyl]-2-methylguanidine
CID 111391627
1-[(4-bromo-2-chlorophenyl)methyl]-2-methyl-3-propylguanidine
CID 111228387
1-[(5-bromo-2-methoxyphenyl)methyl]-2-methyl-3-(1-phenylethyl)guanidine;hydroiodide
CID 110948881
1-[(5-bromo-2-methoxyphenyl)methyl]-3-[1-(3-fluoro-4-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111382386

Frequently Asked Questions

What is the IUPAC name of 1-[(5-bromo-2-methoxyphenyl)methyl]-2-methyl-3-propylguanidine;hydroiodide?
The IUPAC name of 1-[(5-bromo-2-methoxyphenyl)methyl]-2-methyl-3-propylguanidine;hydroiodide (CID 111228472) is 1-[(5-bromo-2-methoxyphenyl)methyl]-2-methyl-3-propylguanidine;hydroiodide.
What is the SMILES notation for 1-[(5-bromo-2-methoxyphenyl)methyl]-2-methyl-3-propylguanidine;hydroiodide?
The canonical SMILES for 1-[(5-bromo-2-methoxyphenyl)methyl]-2-methyl-3-propylguanidine;hydroiodide is CCCN/C(=N\C)NCc1cc(Br)ccc1OC.I.
What is the InChIKey of 1-[(5-bromo-2-methoxyphenyl)methyl]-2-methyl-3-propylguanidine;hydroiodide?
The InChIKey is WKYHRISAFDZOTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrN3O.HI/c1-4-7-16-13(15-2)17-9-10-8-11(14)5-6-12(10)18-3;/h5-6,8H,4,7,9H2,1-3H3,(H2,15,16,17);1H.
What are the key properties of 1-[(5-bromo-2-methoxyphenyl)methyl]-2-methyl-3-propylguanidine;hydroiodide?
1-[(5-bromo-2-methoxyphenyl)methyl]-2-methyl-3-propylguanidine;hydroiodide has a molecular weight of 442.14 g/mol, XLogP of 3.15, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-bromo-2-methoxyphenyl)methyl]-2-methyl-3-propylguanidine;hydroiodide is sourced from PubChem (CID 111228472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).