2-[2-(4-bromophenoxy)ethyl]-1-(1-methoxypropan-2-yl)guanidine

C13H20BrN3O2 — CID 111089027

IUPAC2-[2-(4-bromophenoxy)ethyl]-1-(1-methoxypropan-2-yl)guanidine
SMILESCOCC(C)N/C(N)=N/CCOc1ccc(Br)cc1
InChIInChI=1S/C13H20BrN3O2/c1-10(9-18-2)17-13(15)16-7-8-19-12-5-3-11(14)4-6-12/h3-6,10H,7-9H2,1-2H3,(H3,15,16,17)
InChIKeyTYGCGTSNSOLAPN-UHFFFAOYSA-N
MW330.23 g/mol
LogP1.77
Rot. Bonds7

About 2-[2-(4-bromophenoxy)ethyl]-1-(1-methoxypropan-2-yl)guanidine

2-[2-(4-bromophenoxy)ethyl]-1-(1-methoxypropan-2-yl)guanidine (PubChem CID 111089027) has the molecular formula C13H20BrN3O2 and a molecular weight of 330.23 g/mol. Its IUPAC name is 2-[2-(4-bromophenoxy)ethyl]-1-(1-methoxypropan-2-yl)guanidine.

Molecular Properties

Compound Name2-[2-(4-bromophenoxy)ethyl]-1-(1-methoxypropan-2-yl)guanidine
PubChem CID111089027
Molecular FormulaC13H20BrN3O2
Molecular Weight330.23 g/mol
Exact Mass329.07
IUPAC Name2-[2-(4-bromophenoxy)ethyl]-1-(1-methoxypropan-2-yl)guanidine
SMILESCOCC(C)N/C(N)=N/CCOc1ccc(Br)cc1
InChIInChI=1S/C13H20BrN3O2/c1-10(9-18-2)17-13(15)16-7-8-19-12-5-3-11(14)4-6-12/h3-6,10H,7-9H2,1-2H3,(H3,15,16,17)
InChIKeyTYGCGTSNSOLAPN-UHFFFAOYSA-N
XLogP1.77
TPSA68.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.23
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-propan-2-ylguanidine
CID 111088989
1-(1-methoxypropan-2-yl)-2-[2-[4-(trifluoromethyl)phenoxy]ethyl]guanidine;hydroiodide
CID 111073084
2-[2-(3,4-difluorophenoxy)ethyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide
CID 111806127
2-[2-(4-bromophenyl)sulfanylpropyl]-1-(1-methoxypropan-2-yl)guanidine
CID 111809588
1-(1-methoxypropan-2-yl)-2-[2-(4-propan-2-yloxyphenyl)ethyl]guanidine
CID 111049808
1-propan-2-yl-2-[2-(4-propan-2-ylphenoxy)ethyl]guanidine
CID 111071967
2-(4-bromophenoxy)-N-[(2R)-1-methoxypropan-2-yl]acetamide
CID 7028135
2-[2-(4-bromophenoxy)ethyl]-1-(4-methylphenyl)guanidine
CID 111088991
1-butan-2-yl-2-[3-(4-methoxyphenoxy)propyl]guanidine
CID 110921001
2-[2-(4-bromophenoxy)ethyl]-1-ethyl-3-propan-2-ylguanidine
CID 111126105
1-(1-methoxypropan-2-yl)-2-[2-(2,4,6-trichlorophenoxy)ethyl]guanidine;hydroiodide
CID 111859626
2-(2-phenoxyethyl)-1-propan-2-ylguanidine
CID 62361568

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-bromophenoxy)ethyl]-1-(1-methoxypropan-2-yl)guanidine?
The IUPAC name of 2-[2-(4-bromophenoxy)ethyl]-1-(1-methoxypropan-2-yl)guanidine (CID 111089027) is 2-[2-(4-bromophenoxy)ethyl]-1-(1-methoxypropan-2-yl)guanidine.
What is the SMILES notation for 2-[2-(4-bromophenoxy)ethyl]-1-(1-methoxypropan-2-yl)guanidine?
The canonical SMILES for 2-[2-(4-bromophenoxy)ethyl]-1-(1-methoxypropan-2-yl)guanidine is COCC(C)N/C(N)=N/CCOc1ccc(Br)cc1.
What is the InChIKey of 2-[2-(4-bromophenoxy)ethyl]-1-(1-methoxypropan-2-yl)guanidine?
The InChIKey is TYGCGTSNSOLAPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrN3O2/c1-10(9-18-2)17-13(15)16-7-8-19-12-5-3-11(14)4-6-12/h3-6,10H,7-9H2,1-2H3,(H3,15,16,17).
What are the key properties of 2-[2-(4-bromophenoxy)ethyl]-1-(1-methoxypropan-2-yl)guanidine?
2-[2-(4-bromophenoxy)ethyl]-1-(1-methoxypropan-2-yl)guanidine has a molecular weight of 330.23 g/mol, XLogP of 1.77, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-bromophenoxy)ethyl]-1-(1-methoxypropan-2-yl)guanidine is sourced from PubChem (CID 111089027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).