1-[(4-bromo-2-chlorophenyl)methyl]-2-methyl-3-(2-methylcyclopropyl)guanidine;hydroiodide

C13H18BrClIN3 — CID 111963048

IUPAC1-[(4-bromo-2-chlorophenyl)methyl]-2-methyl-3-(2-methylcyclopropyl)guanidine;hydroiodide
SMILESC/N=C(\NCc1ccc(Br)cc1Cl)NC1CC1C.I
InChIInChI=1S/C13H17BrClN3.HI/c1-8-5-12(8)18-13(16-2)17-7-9-3-4-10(14)6-11(9)15;/h3-4,6,8,12H,5,7H2,1-2H3,(H2,16,17,18);1H
InChIKeyDLSCZOAJRSVMHW-UHFFFAOYSA-N
MW458.57 g/mol
LogP3.79
Rot. Bonds3

About 1-[(4-bromo-2-chlorophenyl)methyl]-2-methyl-3-(2-methylcyclopropyl)guanidine;hydroiodide

1-[(4-bromo-2-chlorophenyl)methyl]-2-methyl-3-(2-methylcyclopropyl)guanidine;hydroiodide (PubChem CID 111963048) has the molecular formula C13H18BrClIN3 and a molecular weight of 458.57 g/mol. Its IUPAC name is 1-[(4-bromo-2-chlorophenyl)methyl]-2-methyl-3-(2-methylcyclopropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[(4-bromo-2-chlorophenyl)methyl]-2-methyl-3-(2-methylcyclopropyl)guanidine;hydroiodide
PubChem CID111963048
Molecular FormulaC13H18BrClIN3
Molecular Weight458.57 g/mol
Exact Mass456.94
IUPAC Name1-[(4-bromo-2-chlorophenyl)methyl]-2-methyl-3-(2-methylcyclopropyl)guanidine;hydroiodide
SMILESC/N=C(\NCc1ccc(Br)cc1Cl)NC1CC1C.I
InChIInChI=1S/C13H17BrClN3.HI/c1-8-5-12(8)18-13(16-2)17-7-9-3-4-10(14)6-11(9)15;/h3-4,6,8,12H,5,7H2,1-2H3,(H2,16,17,18);1H
InChIKeyDLSCZOAJRSVMHW-UHFFFAOYSA-N
XLogP3.79
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.57
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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-[(4-bromo-2-chlorophenyl)methyl]-3-cyclopropyl-2-methylguanidine
CID 110934267
1-[(4-bromophenyl)methyl]-2-methyl-3-(2-methylcyclopropyl)guanidine
CID 111875719
1-[(4-bromo-2-chlorophenyl)methyl]-2-methyl-3-propan-2-ylguanidine
CID 111125524
1-[(4-bromo-2-chlorophenyl)methyl]-2-methyl-3-propylguanidine
CID 111228387
ethyl 4-[[N-[(4-bromo-2-chlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111329989
1-[[2-[(dimethylamino)methyl]phenyl]methyl]-2-methyl-3-(2-methylcyclopropyl)guanidine;hydroiodide
CID 111960956
1-[(4-bromo-2-chlorophenyl)methyl]-3-(3-methoxypropyl)-2-methylguanidine
CID 110973925
1-[[2-(ethoxymethyl)phenyl]methyl]-2-methyl-3-(2-methylcyclopropyl)guanidine
CID 111961029
2-methyl-1-(2-methylcyclopropyl)-3-[[2-(phenylmethoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111963526
1-[(5-cyano-2-fluorophenyl)methyl]-2-methyl-3-(2-methylcyclopropyl)guanidine;hydroiodide
CID 111521610
1-[(4-bromo-2-chlorophenyl)methyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111013878
1-[(4-bromo-2-chlorophenyl)methyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine
CID 111644518

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromo-2-chlorophenyl)methyl]-2-methyl-3-(2-methylcyclopropyl)guanidine;hydroiodide?
The IUPAC name of 1-[(4-bromo-2-chlorophenyl)methyl]-2-methyl-3-(2-methylcyclopropyl)guanidine;hydroiodide (CID 111963048) is 1-[(4-bromo-2-chlorophenyl)methyl]-2-methyl-3-(2-methylcyclopropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[(4-bromo-2-chlorophenyl)methyl]-2-methyl-3-(2-methylcyclopropyl)guanidine;hydroiodide?
The canonical SMILES for 1-[(4-bromo-2-chlorophenyl)methyl]-2-methyl-3-(2-methylcyclopropyl)guanidine;hydroiodide is C/N=C(\NCc1ccc(Br)cc1Cl)NC1CC1C.I.
What is the InChIKey of 1-[(4-bromo-2-chlorophenyl)methyl]-2-methyl-3-(2-methylcyclopropyl)guanidine;hydroiodide?
The InChIKey is DLSCZOAJRSVMHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrClN3.HI/c1-8-5-12(8)18-13(16-2)17-7-9-3-4-10(14)6-11(9)15;/h3-4,6,8,12H,5,7H2,1-2H3,(H2,16,17,18);1H.
What are the key properties of 1-[(4-bromo-2-chlorophenyl)methyl]-2-methyl-3-(2-methylcyclopropyl)guanidine;hydroiodide?
1-[(4-bromo-2-chlorophenyl)methyl]-2-methyl-3-(2-methylcyclopropyl)guanidine;hydroiodide has a molecular weight of 458.57 g/mol, XLogP of 3.79, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromo-2-chlorophenyl)methyl]-2-methyl-3-(2-methylcyclopropyl)guanidine;hydroiodide is sourced from PubChem (CID 111963048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).