2-[3-(4-bromo-2-methoxyphenyl)propyl]guanidine;hydroiodide

C11H17BrIN3O — CID 110029294

IUPAC2-[3-(4-bromo-2-methoxyphenyl)propyl]guanidine;hydroiodide
SMILESCOc1cc(Br)ccc1CCCN=C(N)N.I
InChIInChI=1S/C11H16BrN3O.HI/c1-16-10-7-9(12)5-4-8(10)3-2-6-15-11(13)14;/h4-5,7H,2-3,6H2,1H3,(H4,13,14,15);1H
InChIKeyGHOYMELHIFOPDO-UHFFFAOYSA-N
MW414.09 g/mol
LogP2.28
Rot. Bonds5

About 2-[3-(4-bromo-2-methoxyphenyl)propyl]guanidine;hydroiodide

2-[3-(4-bromo-2-methoxyphenyl)propyl]guanidine;hydroiodide (PubChem CID 110029294) has the molecular formula C11H17BrIN3O and a molecular weight of 414.09 g/mol. Its IUPAC name is 2-[3-(4-bromo-2-methoxyphenyl)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-[3-(4-bromo-2-methoxyphenyl)propyl]guanidine;hydroiodide
PubChem CID110029294
Molecular FormulaC11H17BrIN3O
Molecular Weight414.09 g/mol
Exact Mass412.96
IUPAC Name2-[3-(4-bromo-2-methoxyphenyl)propyl]guanidine;hydroiodide
SMILESCOc1cc(Br)ccc1CCCN=C(N)N.I
InChIInChI=1S/C11H16BrN3O.HI/c1-16-10-7-9(12)5-4-8(10)3-2-6-15-11(13)14;/h4-5,7H,2-3,6H2,1H3,(H4,13,14,15);1H
InChIKeyGHOYMELHIFOPDO-UHFFFAOYSA-N
XLogP2.28
TPSA73.63 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.09
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[3-(4-bromo-2-methoxyphenyl)propyl]-1-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 110032189
2-(4-bromo-2-methoxyphenyl)ethanol
CID 66580015
2-[3-(4-bromo-2-methoxyphenyl)propyl]-1-(3-morpholin-4-ylpropyl)guanidine
CID 110032190
4-bromo-1-(3-ethylsulfonylpropyl)-2-methoxybenzene
CID 75503099
N-[3-(4-bromo-2-methoxyphenyl)propyl]-2-hydroxyacetamide
CID 75503918
2-[2-(3-bromo-4-methoxyphenyl)ethyl]guanidine
CID 59851874
2-[3-(4-bromo-2-fluorophenyl)propyl]-1,1-diethylguanidine
CID 111814596
4-bromo-2-[4-(5-bromo-2-methoxyphenyl)butyl]-1-methoxybenzene
CID 10693794
4-(4-bromo-2-methoxyphenyl)-1,1,1-trifluorobutan-2-amine
CID 132588811
4-[3-(4-bromo-2-methoxyphenyl)propylcarbamoylamino]butanoic acid
CID 122009749
2-[4-bromo-2-(2,6-dimethoxyphenoxy)phenyl]ethanamine
CID 63815071
1-(4-bromo-2-methoxyphenyl)-N,N-dimethylmethanamine
CID 117219351

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-bromo-2-methoxyphenyl)propyl]guanidine;hydroiodide?
The IUPAC name of 2-[3-(4-bromo-2-methoxyphenyl)propyl]guanidine;hydroiodide (CID 110029294) is 2-[3-(4-bromo-2-methoxyphenyl)propyl]guanidine;hydroiodide.
What is the SMILES notation for 2-[3-(4-bromo-2-methoxyphenyl)propyl]guanidine;hydroiodide?
The canonical SMILES for 2-[3-(4-bromo-2-methoxyphenyl)propyl]guanidine;hydroiodide is COc1cc(Br)ccc1CCCN=C(N)N.I.
What is the InChIKey of 2-[3-(4-bromo-2-methoxyphenyl)propyl]guanidine;hydroiodide?
The InChIKey is GHOYMELHIFOPDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BrN3O.HI/c1-16-10-7-9(12)5-4-8(10)3-2-6-15-11(13)14;/h4-5,7H,2-3,6H2,1H3,(H4,13,14,15);1H.
What are the key properties of 2-[3-(4-bromo-2-methoxyphenyl)propyl]guanidine;hydroiodide?
2-[3-(4-bromo-2-methoxyphenyl)propyl]guanidine;hydroiodide has a molecular weight of 414.09 g/mol, XLogP of 2.28, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-bromo-2-methoxyphenyl)propyl]guanidine;hydroiodide is sourced from PubChem (CID 110029294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).