2-[2-(3-bromo-4-methoxyphenyl)ethyl]guanidine

C10H14BrN3O — CID 59851874

IUPAC2-[2-(3-bromo-4-methoxyphenyl)ethyl]guanidine
SMILESCOc1ccc(CCN=C(N)N)cc1Br
InChIInChI=1S/C10H14BrN3O/c1-15-9-3-2-7(6-8(9)11)4-5-14-10(12)13/h2-3,6H,4-5H2,1H3,(H4,12,13,14)
InChIKeyAJVWSYJGROBIHW-UHFFFAOYSA-N
MW272.15 g/mol
LogP1.27
Rot. Bonds4

About 2-[2-(3-bromo-4-methoxyphenyl)ethyl]guanidine

2-[2-(3-bromo-4-methoxyphenyl)ethyl]guanidine (PubChem CID 59851874) has the molecular formula C10H14BrN3O and a molecular weight of 272.15 g/mol. Its IUPAC name is 2-[2-(3-bromo-4-methoxyphenyl)ethyl]guanidine.

Molecular Properties

Compound Name2-[2-(3-bromo-4-methoxyphenyl)ethyl]guanidine
PubChem CID59851874
Molecular FormulaC10H14BrN3O
Molecular Weight272.15 g/mol
Exact Mass271.03
IUPAC Name2-[2-(3-bromo-4-methoxyphenyl)ethyl]guanidine
SMILESCOc1ccc(CCN=C(N)N)cc1Br
InChIInChI=1S/C10H14BrN3O/c1-15-9-3-2-7(6-8(9)11)4-5-14-10(12)13/h2-3,6H,4-5H2,1H3,(H4,12,13,14)
InChIKeyAJVWSYJGROBIHW-UHFFFAOYSA-N
XLogP1.27
TPSA73.63 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.15
LogP ≤ 51.27
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

2-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]guanidine
CID 110928047
2-[2-(3-tert-butyl-4-methoxyphenyl)ethyl]guanidine
CID 112518697
4-(3-bromo-4-methoxyphenyl)butan-1-ol
CID 64516496
2-[2-(3-bromo-4-fluorophenyl)ethyl]guanidine;hydroiodide
CID 110917301
1-(diaminomethylidene)-2-[2-(3,4-dimethoxyphenyl)ethyl]guanidine;hydrochloride
CID 11358539
N-[2-(3,4-dimethoxyphenyl)ethyl]propan-2-imine
CID 10857049
(3-bromo-4-methoxyphenyl)methanamine
CID 22026276
3-(3-bromo-4-methoxyphenyl)-N,N-dimethylpropan-1-amine
CID 170865219
3-(3-bromo-4-methoxyphenyl)-2-methylpropanethioamide
CID 83926107
2-[2-(3-methyl-4-propan-2-yloxyphenyl)ethyl]guanidine
CID 112518124
1-(3-bromo-4-methoxyphenyl)heptane-3,4-diol
CID 83926163
2-[(3-bromo-4-methoxyphenyl)methyl]-1-(2-methylpropyl)guanidine
CID 111095628

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-bromo-4-methoxyphenyl)ethyl]guanidine?
The IUPAC name of 2-[2-(3-bromo-4-methoxyphenyl)ethyl]guanidine (CID 59851874) is 2-[2-(3-bromo-4-methoxyphenyl)ethyl]guanidine.
What is the SMILES notation for 2-[2-(3-bromo-4-methoxyphenyl)ethyl]guanidine?
The canonical SMILES for 2-[2-(3-bromo-4-methoxyphenyl)ethyl]guanidine is COc1ccc(CCN=C(N)N)cc1Br.
What is the InChIKey of 2-[2-(3-bromo-4-methoxyphenyl)ethyl]guanidine?
The InChIKey is AJVWSYJGROBIHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14BrN3O/c1-15-9-3-2-7(6-8(9)11)4-5-14-10(12)13/h2-3,6H,4-5H2,1H3,(H4,12,13,14).
What are the key properties of 2-[2-(3-bromo-4-methoxyphenyl)ethyl]guanidine?
2-[2-(3-bromo-4-methoxyphenyl)ethyl]guanidine has a molecular weight of 272.15 g/mol, XLogP of 1.27, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-bromo-4-methoxyphenyl)ethyl]guanidine is sourced from PubChem (CID 59851874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).