3-[2-(4-bromophenyl)cyclopropyl]-1-butyl-1,2-dimethylguanidine;hydroiodide

C16H25BrIN3 — CID 111159276

IUPAC3-[2-(4-bromophenyl)cyclopropyl]-1-butyl-1,2-dimethylguanidine;hydroiodide
SMILESCCCCN(C)/C(=N\C)NC1CC1c1ccc(Br)cc1.I
InChIInChI=1S/C16H24BrN3.HI/c1-4-5-10-20(3)16(18-2)19-15-11-14(15)12-6-8-13(17)9-7-12;/h6-9,14-15H,4-5,10-11H2,1-3H3,(H,18,19);1H
InChIKeyGSLXPCIBWUWYAV-UHFFFAOYSA-N
MW466.21 g/mol
LogP4.23
Rot. Bonds5

About 3-[2-(4-bromophenyl)cyclopropyl]-1-butyl-1,2-dimethylguanidine;hydroiodide

3-[2-(4-bromophenyl)cyclopropyl]-1-butyl-1,2-dimethylguanidine;hydroiodide (PubChem CID 111159276) has the molecular formula C16H25BrIN3 and a molecular weight of 466.21 g/mol. Its IUPAC name is 3-[2-(4-bromophenyl)cyclopropyl]-1-butyl-1,2-dimethylguanidine;hydroiodide.

Molecular Properties

Compound Name3-[2-(4-bromophenyl)cyclopropyl]-1-butyl-1,2-dimethylguanidine;hydroiodide
PubChem CID111159276
Molecular FormulaC16H25BrIN3
Molecular Weight466.21 g/mol
Exact Mass465.03
IUPAC Name3-[2-(4-bromophenyl)cyclopropyl]-1-butyl-1,2-dimethylguanidine;hydroiodide
SMILESCCCCN(C)/C(=N\C)NC1CC1c1ccc(Br)cc1.I
InChIInChI=1S/C16H24BrN3.HI/c1-4-5-10-20(3)16(18-2)19-15-11-14(15)12-6-8-13(17)9-7-12;/h6-9,14-15H,4-5,10-11H2,1-3H3,(H,18,19);1H
InChIKeyGSLXPCIBWUWYAV-UHFFFAOYSA-N
XLogP4.23
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.21
LogP ≤ 54.23
H-Bond Donors ≤ 51
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

1-[2-(4-bromophenyl)cyclopropyl]-3-butyl-2-methylguanidine;hydroiodide
CID 111150909
1-[2-(4-bromophenyl)cyclopropyl]-2-butylguanidine
CID 111096189
1-[2-(4-bromophenyl)cyclopropyl]-3-[5-(diethylamino)pentan-2-yl]-2-methylguanidine;hydroiodide
CID 110999182
1-[2-(4-bromophenyl)cyclopropyl]-2,3-dimethylguanidine
CID 110927984
3-[[4-(4-bromophenyl)oxan-4-yl]methyl]-1-butyl-1,2-dimethylguanidine
CID 111159974
3-benzyl-1-butyl-1,2-dimethylguanidine;hydroiodide
CID 111157994
1-butyl-3-[[2-[(dimethylamino)methyl]phenyl]methyl]-1,2-dimethylguanidine;hydroiodide
CID 111158064
1,2-dimethyl-1-(oxolan-3-ylmethyl)-3-[2-(4-propan-2-ylphenyl)cyclopropyl]guanidine;hydroiodide
CID 109382237
1-[(2-methoxyphenyl)methyl]-1,2-dimethyl-3-(2-phenylcyclopropyl)guanidine
CID 111282805
N-[2-(4-bromophenyl)cyclopropyl]-N'-ethyl-4-hydroxypiperidine-1-carboximidamide
CID 111321640
1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethyl-3-(2-phenylcyclopropyl)guanidine;hydroiodide
CID 109454563
1-[2-(4-bromophenyl)cyclopropyl]-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methylguanidine;hydroiodide
CID 111535709

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-bromophenyl)cyclopropyl]-1-butyl-1,2-dimethylguanidine;hydroiodide?
The IUPAC name of 3-[2-(4-bromophenyl)cyclopropyl]-1-butyl-1,2-dimethylguanidine;hydroiodide (CID 111159276) is 3-[2-(4-bromophenyl)cyclopropyl]-1-butyl-1,2-dimethylguanidine;hydroiodide.
What is the SMILES notation for 3-[2-(4-bromophenyl)cyclopropyl]-1-butyl-1,2-dimethylguanidine;hydroiodide?
The canonical SMILES for 3-[2-(4-bromophenyl)cyclopropyl]-1-butyl-1,2-dimethylguanidine;hydroiodide is CCCCN(C)/C(=N\C)NC1CC1c1ccc(Br)cc1.I.
What is the InChIKey of 3-[2-(4-bromophenyl)cyclopropyl]-1-butyl-1,2-dimethylguanidine;hydroiodide?
The InChIKey is GSLXPCIBWUWYAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24BrN3.HI/c1-4-5-10-20(3)16(18-2)19-15-11-14(15)12-6-8-13(17)9-7-12;/h6-9,14-15H,4-5,10-11H2,1-3H3,(H,18,19);1H.
What are the key properties of 3-[2-(4-bromophenyl)cyclopropyl]-1-butyl-1,2-dimethylguanidine;hydroiodide?
3-[2-(4-bromophenyl)cyclopropyl]-1-butyl-1,2-dimethylguanidine;hydroiodide has a molecular weight of 466.21 g/mol, XLogP of 4.23, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-bromophenyl)cyclopropyl]-1-butyl-1,2-dimethylguanidine;hydroiodide is sourced from PubChem (CID 111159276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).