2-[2-(2-bromophenoxy)propyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine

C16H26BrN3O2 — CID 111968629

IUPAC2-[2-(2-bromophenoxy)propyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine
SMILESCCN/C(=N\CC(C)Oc1ccccc1Br)NC(C)COC
InChIInChI=1S/C16H26BrN3O2/c1-5-18-16(20-12(2)11-21-4)19-10-13(3)22-15-9-7-6-8-14(15)17/h6-9,12-13H,5,10-11H2,1-4H3,(H2,18,19,20)
InChIKeyCZKXHQZBQRMCRF-UHFFFAOYSA-N
MW372.31 g/mol
LogP2.81
Rot. Bonds8

About 2-[2-(2-bromophenoxy)propyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine

2-[2-(2-bromophenoxy)propyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine (PubChem CID 111968629) has the molecular formula C16H26BrN3O2 and a molecular weight of 372.31 g/mol. Its IUPAC name is 2-[2-(2-bromophenoxy)propyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine.

Molecular Properties

Compound Name2-[2-(2-bromophenoxy)propyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine
PubChem CID111968629
Molecular FormulaC16H26BrN3O2
Molecular Weight372.31 g/mol
Exact Mass371.12
IUPAC Name2-[2-(2-bromophenoxy)propyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine
SMILESCCN/C(=N\CC(C)Oc1ccccc1Br)NC(C)COC
InChIInChI=1S/C16H26BrN3O2/c1-5-18-16(20-12(2)11-21-4)19-10-13(3)22-15-9-7-6-8-14(15)17/h6-9,12-13H,5,10-11H2,1-4H3,(H2,18,19,20)
InChIKeyCZKXHQZBQRMCRF-UHFFFAOYSA-N
XLogP2.81
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.31
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(4-chlorophenoxy)propyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine
CID 111513098
1-ethyl-3-(1-methoxypropan-2-yl)-2-(2-phenylpropyl)guanidine
CID 111236665
2-[2-(dimethylamino)-2-phenylethyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine
CID 111236169
2-benzyl-1-ethyl-3-(1-methoxypropan-2-yl)guanidine
CID 111236133
2-[2-(2-bromophenoxy)propyl]-1-butan-2-ylguanidine;hydroiodide
CID 111752789
1-ethyl-2-[2-(2-methoxyphenoxy)propyl]-3-(3-methoxypropyl)guanidine
CID 111494506
2-[2-(2-chlorophenoxy)propyl]-1-ethyl-3-(2-methoxyethyl)guanidine
CID 111491536
2-[(2-bromo-5-fluorophenyl)methyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine
CID 111235951
2-[(3-bromo-4-methoxyphenyl)methyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine
CID 111235713
1-ethyl-3-(1-methoxypropan-2-yl)-2-(3-phenylpropyl)guanidine
CID 111237435
2-[2-(2-chlorophenoxy)propyl]-1-ethyl-3-(3-methoxypropyl)guanidine;hydroiodide
CID 111494389
1-ethyl-3-(5-methoxypentyl)-2-[2-(2-methylphenoxy)propyl]guanidine
CID 111686336

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-bromophenoxy)propyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine?
The IUPAC name of 2-[2-(2-bromophenoxy)propyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine (CID 111968629) is 2-[2-(2-bromophenoxy)propyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine.
What is the SMILES notation for 2-[2-(2-bromophenoxy)propyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine?
The canonical SMILES for 2-[2-(2-bromophenoxy)propyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine is CCN/C(=N\CC(C)Oc1ccccc1Br)NC(C)COC.
What is the InChIKey of 2-[2-(2-bromophenoxy)propyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine?
The InChIKey is CZKXHQZBQRMCRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26BrN3O2/c1-5-18-16(20-12(2)11-21-4)19-10-13(3)22-15-9-7-6-8-14(15)17/h6-9,12-13H,5,10-11H2,1-4H3,(H2,18,19,20).
What are the key properties of 2-[2-(2-bromophenoxy)propyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine?
2-[2-(2-bromophenoxy)propyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine has a molecular weight of 372.31 g/mol, XLogP of 2.81, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-bromophenoxy)propyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine is sourced from PubChem (CID 111968629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).