1-[(3-bromo-4,5-dimethoxyphenyl)methyl]-2,3-dimethylguanidine;hydroiodide

C12H19BrIN3O2 — CID 110930422

IUPAC1-[(3-bromo-4,5-dimethoxyphenyl)methyl]-2,3-dimethylguanidine;hydroiodide
SMILESC/N=C(\NC)NCc1cc(Br)c(OC)c(OC)c1.I
InChIInChI=1S/C12H18BrN3O2.HI/c1-14-12(15-2)16-7-8-5-9(13)11(18-4)10(6-8)17-3;/h5-6H,7H2,1-4H3,(H2,14,15,16);1H
InChIKeyJFQOWHGVTGWMFO-UHFFFAOYSA-N
MW444.11 g/mol
LogP2.38
Rot. Bonds4

About 1-[(3-bromo-4,5-dimethoxyphenyl)methyl]-2,3-dimethylguanidine;hydroiodide

1-[(3-bromo-4,5-dimethoxyphenyl)methyl]-2,3-dimethylguanidine;hydroiodide (PubChem CID 110930422) has the molecular formula C12H19BrIN3O2 and a molecular weight of 444.11 g/mol. Its IUPAC name is 1-[(3-bromo-4,5-dimethoxyphenyl)methyl]-2,3-dimethylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[(3-bromo-4,5-dimethoxyphenyl)methyl]-2,3-dimethylguanidine;hydroiodide
PubChem CID110930422
Molecular FormulaC12H19BrIN3O2
Molecular Weight444.11 g/mol
Exact Mass442.97
IUPAC Name1-[(3-bromo-4,5-dimethoxyphenyl)methyl]-2,3-dimethylguanidine;hydroiodide
SMILESC/N=C(\NC)NCc1cc(Br)c(OC)c(OC)c1.I
InChIInChI=1S/C12H18BrN3O2.HI/c1-14-12(15-2)16-7-8-5-9(13)11(18-4)10(6-8)17-3;/h5-6H,7H2,1-4H3,(H2,14,15,16);1H
InChIKeyJFQOWHGVTGWMFO-UHFFFAOYSA-N
XLogP2.38
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.11
LogP ≤ 52.38
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-methyl-1,3-bis[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111376591
1-[(3-bromo-4,5-dimethoxyphenyl)methyl]-2-methyl-3-(1-phenylethyl)guanidine;hydroiodide
CID 110949219
1-[(3-bromo-4,5-dimethoxyphenyl)methyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111415268
1-[(3-bromo-4,5-dimethoxyphenyl)methyl]-3-[(1-ethylcyclobutyl)methyl]-2-methylguanidine;hydroiodide
CID 109469406
1-[(3-bromo-4,5-dimethoxyphenyl)methyl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine
CID 111353818
2-methyl-1-propyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111226070
2-methyl-1-[(4-methylphenyl)methyl]-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111243916
N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-N',4-dimethylpiperidine-1-carboximidamide;hydroiodide
CID 111209946
1-[(3-bromo-4,5-dimethoxyphenyl)methyl]-3-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-methylguanidine;hydroiodide
CID 111950588
1-[(3-bromo-4,5-dimethoxyphenyl)methyl]-2-methyl-3-(2-methyl-3-thiophen-2-ylpropyl)guanidine
CID 111674448
2-methyl-1-[(4-methylphenyl)methyl]-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111243917
1-[(4-chlorophenyl)methyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111131644

Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromo-4,5-dimethoxyphenyl)methyl]-2,3-dimethylguanidine;hydroiodide?
The IUPAC name of 1-[(3-bromo-4,5-dimethoxyphenyl)methyl]-2,3-dimethylguanidine;hydroiodide (CID 110930422) is 1-[(3-bromo-4,5-dimethoxyphenyl)methyl]-2,3-dimethylguanidine;hydroiodide.
What is the SMILES notation for 1-[(3-bromo-4,5-dimethoxyphenyl)methyl]-2,3-dimethylguanidine;hydroiodide?
The canonical SMILES for 1-[(3-bromo-4,5-dimethoxyphenyl)methyl]-2,3-dimethylguanidine;hydroiodide is C/N=C(\NC)NCc1cc(Br)c(OC)c(OC)c1.I.
What is the InChIKey of 1-[(3-bromo-4,5-dimethoxyphenyl)methyl]-2,3-dimethylguanidine;hydroiodide?
The InChIKey is JFQOWHGVTGWMFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrN3O2.HI/c1-14-12(15-2)16-7-8-5-9(13)11(18-4)10(6-8)17-3;/h5-6H,7H2,1-4H3,(H2,14,15,16);1H.
What are the key properties of 1-[(3-bromo-4,5-dimethoxyphenyl)methyl]-2,3-dimethylguanidine;hydroiodide?
1-[(3-bromo-4,5-dimethoxyphenyl)methyl]-2,3-dimethylguanidine;hydroiodide has a molecular weight of 444.11 g/mol, XLogP of 2.38, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromo-4,5-dimethoxyphenyl)methyl]-2,3-dimethylguanidine;hydroiodide is sourced from PubChem (CID 110930422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).