2-[2-(2-bromophenoxy)propyl]-1-butan-2-ylguanidine;hydroiodide

C14H23BrIN3O — CID 111752789

IUPAC2-[2-(2-bromophenoxy)propyl]-1-butan-2-ylguanidine;hydroiodide
SMILESCCC(C)N/C(N)=N/CC(C)Oc1ccccc1Br.I
InChIInChI=1S/C14H22BrN3O.HI/c1-4-10(2)18-14(16)17-9-11(3)19-13-8-6-5-7-12(13)15;/h5-8,10-11H,4,9H2,1-3H3,(H3,16,17,18);1H
InChIKeyGRCWLMLJFDZCBT-UHFFFAOYSA-N
MW456.17 g/mol
LogP3.54
Rot. Bonds6

About 2-[2-(2-bromophenoxy)propyl]-1-butan-2-ylguanidine;hydroiodide

2-[2-(2-bromophenoxy)propyl]-1-butan-2-ylguanidine;hydroiodide (PubChem CID 111752789) has the molecular formula C14H23BrIN3O and a molecular weight of 456.17 g/mol. Its IUPAC name is 2-[2-(2-bromophenoxy)propyl]-1-butan-2-ylguanidine;hydroiodide.

Molecular Properties

Compound Name2-[2-(2-bromophenoxy)propyl]-1-butan-2-ylguanidine;hydroiodide
PubChem CID111752789
Molecular FormulaC14H23BrIN3O
Molecular Weight456.17 g/mol
Exact Mass455.01
IUPAC Name2-[2-(2-bromophenoxy)propyl]-1-butan-2-ylguanidine;hydroiodide
SMILESCCC(C)N/C(N)=N/CC(C)Oc1ccccc1Br.I
InChIInChI=1S/C14H22BrN3O.HI/c1-4-10(2)18-14(16)17-9-11(3)19-13-8-6-5-7-12(13)15;/h5-8,10-11H,4,9H2,1-3H3,(H3,16,17,18);1H
InChIKeyGRCWLMLJFDZCBT-UHFFFAOYSA-N
XLogP3.54
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.17
LogP ≤ 53.54
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-[2-(2-bromophenoxy)propyl]-1-(2-methoxyphenyl)guanidine
CID 111752766
2-[2-(2-bromophenoxy)propyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]guanidine;hydroiodide
CID 111752735
2-[2-(2-bromophenoxy)propyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine
CID 111968629
2-(2-bromophenoxy)-N-butan-2-ylpropanamide
CID 43117128
1-(1-methoxypropan-2-yl)-2-(2-phenoxypropyl)guanidine
CID 111801514
1-butan-2-yl-2-[2-[2-(difluoromethoxy)phenyl]ethyl]guanidine
CID 110062321
3-(2-bromophenoxy)butanethioamide
CID 82093583
N'-[2-(2-bromophenoxy)propyl]-2-methylmorpholine-4-carboximidamide
CID 120661576
2-[[4-[[[amino-(butan-2-ylamino)methylidene]amino]methyl]phenyl]methyl]-1-butan-2-ylguanidine;hydroiodide
CID 110062304
1-hexyl-2-[2-(2-methoxyphenoxy)propyl]guanidine;hydroiodide
CID 111820601
1-butan-2-yl-2-[2-(4-fluorophenyl)-2-methoxyethyl]guanidine;hydroiodide
CID 111498002
2-(2-bromophenoxy)-N-butan-2-ylacetamide
CID 19170000

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-bromophenoxy)propyl]-1-butan-2-ylguanidine;hydroiodide?
The IUPAC name of 2-[2-(2-bromophenoxy)propyl]-1-butan-2-ylguanidine;hydroiodide (CID 111752789) is 2-[2-(2-bromophenoxy)propyl]-1-butan-2-ylguanidine;hydroiodide.
What is the SMILES notation for 2-[2-(2-bromophenoxy)propyl]-1-butan-2-ylguanidine;hydroiodide?
The canonical SMILES for 2-[2-(2-bromophenoxy)propyl]-1-butan-2-ylguanidine;hydroiodide is CCC(C)N/C(N)=N/CC(C)Oc1ccccc1Br.I.
What is the InChIKey of 2-[2-(2-bromophenoxy)propyl]-1-butan-2-ylguanidine;hydroiodide?
The InChIKey is GRCWLMLJFDZCBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22BrN3O.HI/c1-4-10(2)18-14(16)17-9-11(3)19-13-8-6-5-7-12(13)15;/h5-8,10-11H,4,9H2,1-3H3,(H3,16,17,18);1H.
What are the key properties of 2-[2-(2-bromophenoxy)propyl]-1-butan-2-ylguanidine;hydroiodide?
2-[2-(2-bromophenoxy)propyl]-1-butan-2-ylguanidine;hydroiodide has a molecular weight of 456.17 g/mol, XLogP of 3.54, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-bromophenoxy)propyl]-1-butan-2-ylguanidine;hydroiodide is sourced from PubChem (CID 111752789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).