1-[(5-bromo-2-methoxyphenyl)methyl]-2,3-dimethylguanidine

C11H16BrN3O — CID 110930286

IUPAC1-[(5-bromo-2-methoxyphenyl)methyl]-2,3-dimethylguanidine
SMILESC/N=C(\NC)NCc1cc(Br)ccc1OC
InChIInChI=1S/C11H16BrN3O/c1-13-11(14-2)15-7-8-6-9(12)4-5-10(8)16-3/h4-6H,7H2,1-3H3,(H2,13,14,15)
InChIKeyCIGOCSOOICQULD-UHFFFAOYSA-N
MW286.17 g/mol
LogP1.75
Rot. Bonds3

About 1-[(5-bromo-2-methoxyphenyl)methyl]-2,3-dimethylguanidine

1-[(5-bromo-2-methoxyphenyl)methyl]-2,3-dimethylguanidine (PubChem CID 110930286) has the molecular formula C11H16BrN3O and a molecular weight of 286.17 g/mol. Its IUPAC name is 1-[(5-bromo-2-methoxyphenyl)methyl]-2,3-dimethylguanidine.

Molecular Properties

Compound Name1-[(5-bromo-2-methoxyphenyl)methyl]-2,3-dimethylguanidine
PubChem CID110930286
Molecular FormulaC11H16BrN3O
Molecular Weight286.17 g/mol
Exact Mass285.05
IUPAC Name1-[(5-bromo-2-methoxyphenyl)methyl]-2,3-dimethylguanidine
SMILESC/N=C(\NC)NCc1cc(Br)ccc1OC
InChIInChI=1S/C11H16BrN3O/c1-13-11(14-2)15-7-8-6-9(12)4-5-10(8)16-3/h4-6H,7H2,1-3H3,(H2,13,14,15)
InChIKeyCIGOCSOOICQULD-UHFFFAOYSA-N
XLogP1.75
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.17
LogP ≤ 51.75
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

1-[(5-bromo-2-methoxyphenyl)methyl]-2,3-dimethylguanidine;hydroiodide
CID 110930285
1-[(5-bromo-2-methoxyphenyl)methyl]-2-methyl-3-propylguanidine;hydroiodide
CID 111228472
1-[(5-bromo-2-methoxyphenyl)methyl]-3-butyl-2-methylguanidine;hydroiodide
CID 111150893
1-[(5-bromo-2-methoxyphenyl)methyl]-3-cyclopropyl-2-methylguanidine;hydroiodide
CID 110934926
1,2-dimethyl-3-[(2,4,5-trimethoxyphenyl)methyl]guanidine
CID 110893051
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
methyl N-[(5-bromo-2-methoxyphenyl)methyl]carbamate
CID 110780679
1-[(5-bromo-2-methoxyphenyl)methyl]-3-[3-(cyclopropylmethoxy)propyl]-2-methylguanidine
CID 111391627
1-[(5-bromo-2-methoxyphenyl)methyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111014810
N'-[(5-bromo-2-methoxyphenyl)methyl]-N-methylmethanediamine
CID 115226819
N-[(5-bromo-2-methoxyphenyl)methyl]-2-methyl-2-(methylamino)propanamide
CID 115165713

Frequently Asked Questions

What is the IUPAC name of 1-[(5-bromo-2-methoxyphenyl)methyl]-2,3-dimethylguanidine?
The IUPAC name of 1-[(5-bromo-2-methoxyphenyl)methyl]-2,3-dimethylguanidine (CID 110930286) is 1-[(5-bromo-2-methoxyphenyl)methyl]-2,3-dimethylguanidine.
What is the SMILES notation for 1-[(5-bromo-2-methoxyphenyl)methyl]-2,3-dimethylguanidine?
The canonical SMILES for 1-[(5-bromo-2-methoxyphenyl)methyl]-2,3-dimethylguanidine is C/N=C(\NC)NCc1cc(Br)ccc1OC.
What is the InChIKey of 1-[(5-bromo-2-methoxyphenyl)methyl]-2,3-dimethylguanidine?
The InChIKey is CIGOCSOOICQULD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BrN3O/c1-13-11(14-2)15-7-8-6-9(12)4-5-10(8)16-3/h4-6H,7H2,1-3H3,(H2,13,14,15).
What are the key properties of 1-[(5-bromo-2-methoxyphenyl)methyl]-2,3-dimethylguanidine?
1-[(5-bromo-2-methoxyphenyl)methyl]-2,3-dimethylguanidine has a molecular weight of 286.17 g/mol, XLogP of 1.75, 3 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]-2,3-dimethylguanidine is sourced from PubChem (CID 110930286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).