1-(3,5-dimethylphenyl)-2-spiro[2.2]pentan-2-ylguanidine;hydroiodide

C14H20IN3 — CID 122125966

IUPAC1-(3,5-dimethylphenyl)-2-spiro[2.2]pentan-2-ylguanidine;hydroiodide
SMILESCc1cc(C)cc(N/C(N)=N/C2CC23CC3)c1.I
InChIInChI=1S/C14H19N3.HI/c1-9-5-10(2)7-11(6-9)16-13(15)17-12-8-14(12)3-4-14;/h5-7,12H,3-4,8H2,1-2H3,(H3,15,16,17);1H
InChIKeyWYJCHFXHKNCSBL-UHFFFAOYSA-N
MW357.24 g/mol
LogP3.20
Rot. Bonds2

About 1-(3,5-dimethylphenyl)-2-spiro[2.2]pentan-2-ylguanidine;hydroiodide

1-(3,5-dimethylphenyl)-2-spiro[2.2]pentan-2-ylguanidine;hydroiodide (PubChem CID 122125966) has the molecular formula C14H20IN3 and a molecular weight of 357.24 g/mol. Its IUPAC name is 1-(3,5-dimethylphenyl)-2-spiro[2.2]pentan-2-ylguanidine;hydroiodide.

Molecular Properties

Compound Name1-(3,5-dimethylphenyl)-2-spiro[2.2]pentan-2-ylguanidine;hydroiodide
PubChem CID122125966
Molecular FormulaC14H20IN3
Molecular Weight357.24 g/mol
Exact Mass357.07
IUPAC Name1-(3,5-dimethylphenyl)-2-spiro[2.2]pentan-2-ylguanidine;hydroiodide
SMILESCc1cc(C)cc(N/C(N)=N/C2CC23CC3)c1.I
InChIInChI=1S/C14H19N3.HI/c1-9-5-10(2)7-11(6-9)16-13(15)17-12-8-14(12)3-4-14;/h5-7,12H,3-4,8H2,1-2H3,(H3,15,16,17);1H
InChIKeyWYJCHFXHKNCSBL-UHFFFAOYSA-N
XLogP3.20
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.24
LogP ≤ 53.20
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

1-(3,5-dimethylphenyl)-2-spiro[2.2]pentan-2-ylguanidine
CID 122125967
1-(3-methylphenyl)-2-spiro[2.2]pentan-2-ylguanidine;hydroiodide
CID 122125974
1-(4-methoxyphenyl)-2-spiro[2.2]pentan-2-ylguanidine
CID 122125973
1-(3-chloro-4-methoxyphenyl)-2-spiro[2.2]pentan-2-ylguanidine;hydroiodide
CID 122125992
1-(3-chloro-4-methoxyphenyl)-2-spiro[2.4]heptan-2-ylguanidine;hydroiodide
CID 120514305
2-[(1R,2S)-2-cyclopropylcyclopropyl]-1-(3,5-dimethylphenyl)guanidine
CID 120666092
1-(3-methylphenyl)-2-spiro[3.4]octan-3-ylguanidine
CID 120514416
1-(3,5-dimethylphenyl)-2-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine;hydroiodide
CID 109378022
1-(3,5-dimethylphenyl)-2-[(1-methylsulfanylcyclopropyl)methyl]guanidine;hydroiodide
CID 120605900
2-(3-methoxy-2,2,3-trimethylcyclobutyl)-1-(3-methylphenyl)guanidine;hydroiodide
CID 111822982
1-(3,5-dimethylphenyl)-2-[(1-ethylcyclobutyl)methyl]guanidine;hydroiodide
CID 111969315
1-(3,5-dimethylphenyl)-2-[[1-(hydroxymethyl)cyclopropyl]methyl]guanidine
CID 111601001

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethylphenyl)-2-spiro[2.2]pentan-2-ylguanidine;hydroiodide?
The IUPAC name of 1-(3,5-dimethylphenyl)-2-spiro[2.2]pentan-2-ylguanidine;hydroiodide (CID 122125966) is 1-(3,5-dimethylphenyl)-2-spiro[2.2]pentan-2-ylguanidine;hydroiodide.
What is the SMILES notation for 1-(3,5-dimethylphenyl)-2-spiro[2.2]pentan-2-ylguanidine;hydroiodide?
The canonical SMILES for 1-(3,5-dimethylphenyl)-2-spiro[2.2]pentan-2-ylguanidine;hydroiodide is Cc1cc(C)cc(N/C(N)=N/C2CC23CC3)c1.I.
What is the InChIKey of 1-(3,5-dimethylphenyl)-2-spiro[2.2]pentan-2-ylguanidine;hydroiodide?
The InChIKey is WYJCHFXHKNCSBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3.HI/c1-9-5-10(2)7-11(6-9)16-13(15)17-12-8-14(12)3-4-14;/h5-7,12H,3-4,8H2,1-2H3,(H3,15,16,17);1H.
What are the key properties of 1-(3,5-dimethylphenyl)-2-spiro[2.2]pentan-2-ylguanidine;hydroiodide?
1-(3,5-dimethylphenyl)-2-spiro[2.2]pentan-2-ylguanidine;hydroiodide has a molecular weight of 357.24 g/mol, XLogP of 3.20, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethylphenyl)-2-spiro[2.2]pentan-2-ylguanidine;hydroiodide is sourced from PubChem (CID 122125966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).