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

C14H19N3 — CID 122125967

IUPAC1-(3,5-dimethylphenyl)-2-spiro[2.2]pentan-2-ylguanidine
SMILESCc1cc(C)cc(N/C(N)=N/C2CC23CC3)c1
InChIInChI=1S/C14H19N3/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)
InChIKeyVXHQPPLAUQYNRH-UHFFFAOYSA-N
MW229.33 g/mol
LogP2.58
Rot. Bonds2

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

1-(3,5-dimethylphenyl)-2-spiro[2.2]pentan-2-ylguanidine (PubChem CID 122125967) has the molecular formula C14H19N3 and a molecular weight of 229.33 g/mol. Its IUPAC name is 1-(3,5-dimethylphenyl)-2-spiro[2.2]pentan-2-ylguanidine.

Molecular Properties

Compound Name1-(3,5-dimethylphenyl)-2-spiro[2.2]pentan-2-ylguanidine
PubChem CID122125967
Molecular FormulaC14H19N3
Molecular Weight229.33 g/mol
Exact Mass229.16
IUPAC Name1-(3,5-dimethylphenyl)-2-spiro[2.2]pentan-2-ylguanidine
SMILESCc1cc(C)cc(N/C(N)=N/C2CC23CC3)c1
InChIInChI=1S/C14H19N3/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)
InChIKeyVXHQPPLAUQYNRH-UHFFFAOYSA-N
XLogP2.58
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.33
LogP ≤ 52.58
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'}

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Related Compounds

1-(3,5-dimethylphenyl)-2-spiro[2.2]pentan-2-ylguanidine;hydroiodide
CID 122125966
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
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-chloro-4-methoxyphenyl)-2-spiro[2.4]heptan-2-ylguanidine;hydroiodide
CID 120514305
1-(3,5-dimethylphenyl)-2-[[1-(hydroxymethyl)cyclopropyl]methyl]guanidine
CID 111601001
1-(3,5-dimethylphenyl)-2-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine;hydroiodide
CID 109378022
2-spiro[2.4]heptan-2-yl-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 120514302
1-(3,5-dimethylphenyl)-2-(3-piperidin-1-ylcyclobutyl)guanidine
CID 120663034
1-(3,5-dimethylphenyl)-2-[(1-propan-2-ylcyclopropyl)methyl]guanidine
CID 111970363

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethylphenyl)-2-spiro[2.2]pentan-2-ylguanidine?
The IUPAC name of 1-(3,5-dimethylphenyl)-2-spiro[2.2]pentan-2-ylguanidine (CID 122125967) is 1-(3,5-dimethylphenyl)-2-spiro[2.2]pentan-2-ylguanidine.
What is the SMILES notation for 1-(3,5-dimethylphenyl)-2-spiro[2.2]pentan-2-ylguanidine?
The canonical SMILES for 1-(3,5-dimethylphenyl)-2-spiro[2.2]pentan-2-ylguanidine is Cc1cc(C)cc(N/C(N)=N/C2CC23CC3)c1.
What is the InChIKey of 1-(3,5-dimethylphenyl)-2-spiro[2.2]pentan-2-ylguanidine?
The InChIKey is VXHQPPLAUQYNRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3/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).
What are the key properties of 1-(3,5-dimethylphenyl)-2-spiro[2.2]pentan-2-ylguanidine?
1-(3,5-dimethylphenyl)-2-spiro[2.2]pentan-2-ylguanidine has a molecular weight of 229.33 g/mol, XLogP of 2.58, 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 is sourced from PubChem (CID 122125967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).