2-[2-(3-bromophenoxy)ethyl]-1-tert-butylguanidine

C13H20BrN3O — CID 111078161

IUPAC2-[2-(3-bromophenoxy)ethyl]-1-tert-butylguanidine
SMILESCC(C)(C)N/C(N)=N/CCOc1cccc(Br)c1
InChIInChI=1S/C13H20BrN3O/c1-13(2,3)17-12(15)16-7-8-18-11-6-4-5-10(14)9-11/h4-6,9H,7-8H2,1-3H3,(H3,15,16,17)
InChIKeyHJQNVRGIGRCYLR-UHFFFAOYSA-N
MW314.23 g/mol
LogP2.53
Rot. Bonds4

About 2-[2-(3-bromophenoxy)ethyl]-1-tert-butylguanidine

2-[2-(3-bromophenoxy)ethyl]-1-tert-butylguanidine (PubChem CID 111078161) has the molecular formula C13H20BrN3O and a molecular weight of 314.23 g/mol. Its IUPAC name is 2-[2-(3-bromophenoxy)ethyl]-1-tert-butylguanidine.

Molecular Properties

Compound Name2-[2-(3-bromophenoxy)ethyl]-1-tert-butylguanidine
PubChem CID111078161
Molecular FormulaC13H20BrN3O
Molecular Weight314.23 g/mol
Exact Mass313.08
IUPAC Name2-[2-(3-bromophenoxy)ethyl]-1-tert-butylguanidine
SMILESCC(C)(C)N/C(N)=N/CCOc1cccc(Br)c1
InChIInChI=1S/C13H20BrN3O/c1-13(2,3)17-12(15)16-7-8-18-11-6-4-5-10(14)9-11/h4-6,9H,7-8H2,1-3H3,(H3,15,16,17)
InChIKeyHJQNVRGIGRCYLR-UHFFFAOYSA-N
XLogP2.53
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.23
LogP ≤ 52.53
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

1-tert-butyl-2-[2-(3,4-difluorophenoxy)ethyl]guanidine
CID 111806182
1-tert-butyl-2-[2-(4-methylphenoxy)ethyl]guanidine
CID 111026835
1-tert-butyl-2-(3-phenoxypropyl)guanidine
CID 55068831
1-tert-butyl-2-[2-(4-methoxyphenoxy)ethyl]guanidine
CID 111036212
1-tert-butyl-2-[2-(4-iodophenoxy)ethyl]guanidine;hydroiodide
CID 120770579
4-(3-bromophenoxy)-N-tert-butylbutanamide
CID 112763236
1-[2-[2-(3-bromophenoxy)ethylsulfanyl]ethyl]-2-(2-methoxyethyl)guanidine
CID 111117743
N-[2-[[amino-(tert-butylamino)methylidene]amino]ethyl]-3-bromobenzamide
CID 111095074
1-amino-2-[2-(3-methylphenoxy)ethyl]guanidine
CID 64869053
N-(1-amino-2-methylpropan-2-yl)-3-(3-bromophenoxy)propanamide
CID 119522531
1-tert-butyl-2-[(3-ethoxyphenyl)methyl]guanidine
CID 62362866
2-[2-(3-tert-butylphenoxy)ethyl]-1-propan-2-ylguanidine;hydroiodide
CID 111813077

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-bromophenoxy)ethyl]-1-tert-butylguanidine?
The IUPAC name of 2-[2-(3-bromophenoxy)ethyl]-1-tert-butylguanidine (CID 111078161) is 2-[2-(3-bromophenoxy)ethyl]-1-tert-butylguanidine.
What is the SMILES notation for 2-[2-(3-bromophenoxy)ethyl]-1-tert-butylguanidine?
The canonical SMILES for 2-[2-(3-bromophenoxy)ethyl]-1-tert-butylguanidine is CC(C)(C)N/C(N)=N/CCOc1cccc(Br)c1.
What is the InChIKey of 2-[2-(3-bromophenoxy)ethyl]-1-tert-butylguanidine?
The InChIKey is HJQNVRGIGRCYLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrN3O/c1-13(2,3)17-12(15)16-7-8-18-11-6-4-5-10(14)9-11/h4-6,9H,7-8H2,1-3H3,(H3,15,16,17).
What are the key properties of 2-[2-(3-bromophenoxy)ethyl]-1-tert-butylguanidine?
2-[2-(3-bromophenoxy)ethyl]-1-tert-butylguanidine has a molecular weight of 314.23 g/mol, XLogP of 2.53, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-bromophenoxy)ethyl]-1-tert-butylguanidine is sourced from PubChem (CID 111078161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).