2-[2-(4-bromophenyl)cyclopropyl]-1-propan-2-ylguanidine;hydroiodide

C13H19BrIN3 — CID 111096204

IUPAC2-[2-(4-bromophenyl)cyclopropyl]-1-propan-2-ylguanidine;hydroiodide
SMILESCC(C)N/C(N)=N/C1CC1c1ccc(Br)cc1.I
InChIInChI=1S/C13H18BrN3.HI/c1-8(2)16-13(15)17-12-7-11(12)9-3-5-10(14)6-4-9;/h3-6,8,11-12H,7H2,1-2H3,(H3,15,16,17);1H
InChIKeyOGXATDVDTWNWHL-UHFFFAOYSA-N
MW424.12 g/mol
LogP3.24
Rot. Bonds3

About 2-[2-(4-bromophenyl)cyclopropyl]-1-propan-2-ylguanidine;hydroiodide

2-[2-(4-bromophenyl)cyclopropyl]-1-propan-2-ylguanidine;hydroiodide (PubChem CID 111096204) has the molecular formula C13H19BrIN3 and a molecular weight of 424.12 g/mol. Its IUPAC name is 2-[2-(4-bromophenyl)cyclopropyl]-1-propan-2-ylguanidine;hydroiodide.

Molecular Properties

Compound Name2-[2-(4-bromophenyl)cyclopropyl]-1-propan-2-ylguanidine;hydroiodide
PubChem CID111096204
Molecular FormulaC13H19BrIN3
Molecular Weight424.12 g/mol
Exact Mass422.98
IUPAC Name2-[2-(4-bromophenyl)cyclopropyl]-1-propan-2-ylguanidine;hydroiodide
SMILESCC(C)N/C(N)=N/C1CC1c1ccc(Br)cc1.I
InChIInChI=1S/C13H18BrN3.HI/c1-8(2)16-13(15)17-12-7-11(12)9-3-5-10(14)6-4-9;/h3-6,8,11-12H,7H2,1-2H3,(H3,15,16,17);1H
InChIKeyOGXATDVDTWNWHL-UHFFFAOYSA-N
XLogP3.24
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.12
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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

N'-[2-(4-bromophenyl)cyclopropyl]piperidine-1-carboximidamide;hydroiodide
CID 111096242
2-[2-(4-bromophenyl)cyclopropyl]-1-cyclopropyl-1-methylguanidine;hydroiodide
CID 110030869
2-[(1R,2S)-2-(4-bromophenyl)cyclopropyl]-1-[2-(methoxymethyl)phenyl]guanidine;hydroiodide
CID 120671305
1-butan-2-yl-2-[(1R,2S)-2-naphthalen-2-ylcyclopropyl]guanidine
CID 122082454
1-amino-2-(2-phenylcyclopropyl)guanidine
CID 64866667
1-tert-butyl-2-[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]guanidine
CID 120606076
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[2-(4-propan-2-ylphenyl)cyclopropyl]guanidine;hydroiodide
CID 111818803
1-(3-methylphenyl)-2-(2-phenylcyclopropyl)guanidine;hydroiodide
CID 111046076
(1S)-1-[(1R,2R)-2-(4-bromophenyl)cyclopropyl]ethanol
CID 124828711
1-(3,4-dimethylphenyl)-2-[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]guanidine;hydroiodide
CID 120606121
2-[[3-(4-bromophenyl)cyclobutyl]amino]-N-propan-2-ylacetamide
CID 43635693
2-[(1S,2S)-2-(4-methoxyphenyl)cyclopropyl]guanidine
CID 95274512

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-bromophenyl)cyclopropyl]-1-propan-2-ylguanidine;hydroiodide?
The IUPAC name of 2-[2-(4-bromophenyl)cyclopropyl]-1-propan-2-ylguanidine;hydroiodide (CID 111096204) is 2-[2-(4-bromophenyl)cyclopropyl]-1-propan-2-ylguanidine;hydroiodide.
What is the SMILES notation for 2-[2-(4-bromophenyl)cyclopropyl]-1-propan-2-ylguanidine;hydroiodide?
The canonical SMILES for 2-[2-(4-bromophenyl)cyclopropyl]-1-propan-2-ylguanidine;hydroiodide is CC(C)N/C(N)=N/C1CC1c1ccc(Br)cc1.I.
What is the InChIKey of 2-[2-(4-bromophenyl)cyclopropyl]-1-propan-2-ylguanidine;hydroiodide?
The InChIKey is OGXATDVDTWNWHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrN3.HI/c1-8(2)16-13(15)17-12-7-11(12)9-3-5-10(14)6-4-9;/h3-6,8,11-12H,7H2,1-2H3,(H3,15,16,17);1H.
What are the key properties of 2-[2-(4-bromophenyl)cyclopropyl]-1-propan-2-ylguanidine;hydroiodide?
2-[2-(4-bromophenyl)cyclopropyl]-1-propan-2-ylguanidine;hydroiodide has a molecular weight of 424.12 g/mol, XLogP of 3.24, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-bromophenyl)cyclopropyl]-1-propan-2-ylguanidine;hydroiodide is sourced from PubChem (CID 111096204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).