2-[2-(4-bromophenoxy)ethyl]-1-propan-2-ylguanidine

C12H18BrN3O — CID 111088989

IUPAC2-[2-(4-bromophenoxy)ethyl]-1-propan-2-ylguanidine
SMILESCC(C)N/C(N)=N/CCOc1ccc(Br)cc1
InChIInChI=1S/C12H18BrN3O/c1-9(2)16-12(14)15-7-8-17-11-5-3-10(13)4-6-11/h3-6,9H,7-8H2,1-2H3,(H3,14,15,16)
InChIKeyGKXJSTOBZWVPQK-UHFFFAOYSA-N
MW300.20 g/mol
LogP2.14
Rot. Bonds5

About 2-[2-(4-bromophenoxy)ethyl]-1-propan-2-ylguanidine

2-[2-(4-bromophenoxy)ethyl]-1-propan-2-ylguanidine (PubChem CID 111088989) has the molecular formula C12H18BrN3O and a molecular weight of 300.20 g/mol. Its IUPAC name is 2-[2-(4-bromophenoxy)ethyl]-1-propan-2-ylguanidine.

Molecular Properties

Compound Name2-[2-(4-bromophenoxy)ethyl]-1-propan-2-ylguanidine
PubChem CID111088989
Molecular FormulaC12H18BrN3O
Molecular Weight300.20 g/mol
Exact Mass299.06
IUPAC Name2-[2-(4-bromophenoxy)ethyl]-1-propan-2-ylguanidine
SMILESCC(C)N/C(N)=N/CCOc1ccc(Br)cc1
InChIInChI=1S/C12H18BrN3O/c1-9(2)16-12(14)15-7-8-17-11-5-3-10(13)4-6-11/h3-6,9H,7-8H2,1-2H3,(H3,14,15,16)
InChIKeyGKXJSTOBZWVPQK-UHFFFAOYSA-N
XLogP2.14
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.20
LogP ≤ 52.14
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'}

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Related Compounds

2-[2-(4-bromophenoxy)ethyl]-1-(1-methoxypropan-2-yl)guanidine
CID 111089027
1-propan-2-yl-2-[2-(4-propan-2-ylphenoxy)ethyl]guanidine
CID 111071967
2-(2-phenoxyethyl)-1-propan-2-ylguanidine
CID 62361568
2-[2-(4-bromophenoxy)ethyl]-1-ethyl-3-propan-2-ylguanidine
CID 111126105
2-[2-(3,5-dimethylphenoxy)ethyl]-1-propan-2-ylguanidine;hydroiodide
CID 111078526
2-[2-(4-bromophenoxy)ethyl]-1-(4-methylphenyl)guanidine
CID 111088991
2-[4-(4-phenylmethoxyphenoxy)butyl]-1-propan-2-ylguanidine
CID 111044090
2-[2-(3-tert-butylphenoxy)ethyl]-1-propan-2-ylguanidine;hydroiodide
CID 111813077
2-[2-(4-bromophenoxy)ethyl]-1,3-diethylguanidine
CID 110930173
2-[[4-(2-methoxyethoxy)phenyl]methyl]-1-propan-2-ylguanidine;hydroiodide
CID 111061302
2-[2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]ethyl]-1-propan-2-ylguanidine
CID 111057784
2-[2-(2,4-difluorophenoxy)ethyl]-1-propan-2-ylguanidine;hydroiodide
CID 111752212

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-bromophenoxy)ethyl]-1-propan-2-ylguanidine?
The IUPAC name of 2-[2-(4-bromophenoxy)ethyl]-1-propan-2-ylguanidine (CID 111088989) is 2-[2-(4-bromophenoxy)ethyl]-1-propan-2-ylguanidine.
What is the SMILES notation for 2-[2-(4-bromophenoxy)ethyl]-1-propan-2-ylguanidine?
The canonical SMILES for 2-[2-(4-bromophenoxy)ethyl]-1-propan-2-ylguanidine is CC(C)N/C(N)=N/CCOc1ccc(Br)cc1.
What is the InChIKey of 2-[2-(4-bromophenoxy)ethyl]-1-propan-2-ylguanidine?
The InChIKey is GKXJSTOBZWVPQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrN3O/c1-9(2)16-12(14)15-7-8-17-11-5-3-10(13)4-6-11/h3-6,9H,7-8H2,1-2H3,(H3,14,15,16).
What are the key properties of 2-[2-(4-bromophenoxy)ethyl]-1-propan-2-ylguanidine?
2-[2-(4-bromophenoxy)ethyl]-1-propan-2-ylguanidine has a molecular weight of 300.20 g/mol, XLogP of 2.14, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-bromophenoxy)ethyl]-1-propan-2-ylguanidine is sourced from PubChem (CID 111088989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).