2-[[1-(3-bromophenyl)cyclobutyl]methyl]-1,1,3,3-tetramethylguanidine;hydroiodide

C16H25BrIN3 — CID 111077400

IUPAC2-[[1-(3-bromophenyl)cyclobutyl]methyl]-1,1,3,3-tetramethylguanidine;hydroiodide
SMILESCN(C)C(=NCC1(c2cccc(Br)c2)CCC1)N(C)C.I
InChIInChI=1S/C16H24BrN3.HI/c1-19(2)15(20(3)4)18-12-16(9-6-10-16)13-7-5-8-14(17)11-13;/h5,7-8,11H,6,9-10,12H2,1-4H3;1H
InChIKeyYTURVLYCWZKOPS-UHFFFAOYSA-N
MW466.21 g/mol
LogP3.97
Rot. Bonds3

About 2-[[1-(3-bromophenyl)cyclobutyl]methyl]-1,1,3,3-tetramethylguanidine;hydroiodide

2-[[1-(3-bromophenyl)cyclobutyl]methyl]-1,1,3,3-tetramethylguanidine;hydroiodide (PubChem CID 111077400) has the molecular formula C16H25BrIN3 and a molecular weight of 466.21 g/mol. Its IUPAC name is 2-[[1-(3-bromophenyl)cyclobutyl]methyl]-1,1,3,3-tetramethylguanidine;hydroiodide.

Molecular Properties

Compound Name2-[[1-(3-bromophenyl)cyclobutyl]methyl]-1,1,3,3-tetramethylguanidine;hydroiodide
PubChem CID111077400
Molecular FormulaC16H25BrIN3
Molecular Weight466.21 g/mol
Exact Mass465.03
IUPAC Name2-[[1-(3-bromophenyl)cyclobutyl]methyl]-1,1,3,3-tetramethylguanidine;hydroiodide
SMILESCN(C)C(=NCC1(c2cccc(Br)c2)CCC1)N(C)C.I
InChIInChI=1S/C16H24BrN3.HI/c1-19(2)15(20(3)4)18-12-16(9-6-10-16)13-7-5-8-14(17)11-13;/h5,7-8,11H,6,9-10,12H2,1-4H3;1H
InChIKeyYTURVLYCWZKOPS-UHFFFAOYSA-N
XLogP3.97
TPSA18.84 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.21
LogP ≤ 53.97
H-Bond Donors ≤ 50
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

2-[[1-(3-bromophenyl)cyclobutyl]methyl]guanidine
CID 110918036
2-[[1-(3-chlorophenyl)cyclopentyl]methyl]-1,1,3,3-tetramethylguanidine
CID 111081095
2-[[1-(3-bromophenyl)cyclobutyl]methyl]-1,1-diethylguanidine
CID 111077393
2-[[1-(3-bromophenyl)cyclopropyl]methyl]-3-ethyl-1,1-dimethylguanidine;hydroiodide
CID 111572858
2-[[1-(1,3-benzodioxol-5-yl)cyclohexyl]methyl]-1,1,3,3-tetramethylguanidine;hydroiodide
CID 111080706
N'-[[1-(3-bromophenyl)cyclopropyl]methyl]piperidine-1-carboximidamide;hydroiodide
CID 111812111
2-[[1-(3-bromophenyl)cyclopropyl]methyl]-1-cyclopropyl-3-ethylguanidine;hydroiodide
CID 111572766
2-[[1-(3-bromophenyl)cyclopropyl]methyl]-1-(2-methylpropyl)guanidine
CID 111812092
1-bromo-3-[1-(ethylsulfanylmethyl)cyclobutyl]benzene
CID 115052251
N'-[[1-(3-bromophenyl)cyclobutyl]methyl]-N-ethyl-3-(methoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111737792
2-[[1-(3-bromophenyl)cyclopentyl]methyl]-1-pyridin-2-ylguanidine
CID 119934704
1-bromo-3-[1-(isocyanatomethyl)cyclopropyl]benzene
CID 82087865

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(3-bromophenyl)cyclobutyl]methyl]-1,1,3,3-tetramethylguanidine;hydroiodide?
The IUPAC name of 2-[[1-(3-bromophenyl)cyclobutyl]methyl]-1,1,3,3-tetramethylguanidine;hydroiodide (CID 111077400) is 2-[[1-(3-bromophenyl)cyclobutyl]methyl]-1,1,3,3-tetramethylguanidine;hydroiodide.
What is the SMILES notation for 2-[[1-(3-bromophenyl)cyclobutyl]methyl]-1,1,3,3-tetramethylguanidine;hydroiodide?
The canonical SMILES for 2-[[1-(3-bromophenyl)cyclobutyl]methyl]-1,1,3,3-tetramethylguanidine;hydroiodide is CN(C)C(=NCC1(c2cccc(Br)c2)CCC1)N(C)C.I.
What is the InChIKey of 2-[[1-(3-bromophenyl)cyclobutyl]methyl]-1,1,3,3-tetramethylguanidine;hydroiodide?
The InChIKey is YTURVLYCWZKOPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24BrN3.HI/c1-19(2)15(20(3)4)18-12-16(9-6-10-16)13-7-5-8-14(17)11-13;/h5,7-8,11H,6,9-10,12H2,1-4H3;1H.
What are the key properties of 2-[[1-(3-bromophenyl)cyclobutyl]methyl]-1,1,3,3-tetramethylguanidine;hydroiodide?
2-[[1-(3-bromophenyl)cyclobutyl]methyl]-1,1,3,3-tetramethylguanidine;hydroiodide has a molecular weight of 466.21 g/mol, XLogP of 3.97, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(3-bromophenyl)cyclobutyl]methyl]-1,1,3,3-tetramethylguanidine;hydroiodide is sourced from PubChem (CID 111077400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).