1-(3-methylphenyl)-2-spiro[2.2]pentan-2-ylguanidine;hydroiodide

C13H18IN3 — CID 122125974

IUPAC1-(3-methylphenyl)-2-spiro[2.2]pentan-2-ylguanidine;hydroiodide
SMILESCc1cccc(N/C(N)=N/C2CC23CC3)c1.I
InChIInChI=1S/C13H17N3.HI/c1-9-3-2-4-10(7-9)15-12(14)16-11-8-13(11)5-6-13;/h2-4,7,11H,5-6,8H2,1H3,(H3,14,15,16);1H
InChIKeyPHDNHTLRGIIGDE-UHFFFAOYSA-N
MW343.21 g/mol
LogP2.89
Rot. Bonds2

About 1-(3-methylphenyl)-2-spiro[2.2]pentan-2-ylguanidine;hydroiodide

1-(3-methylphenyl)-2-spiro[2.2]pentan-2-ylguanidine;hydroiodide (PubChem CID 122125974) has the molecular formula C13H18IN3 and a molecular weight of 343.21 g/mol. Its IUPAC name is 1-(3-methylphenyl)-2-spiro[2.2]pentan-2-ylguanidine;hydroiodide.

Molecular Properties

Compound Name1-(3-methylphenyl)-2-spiro[2.2]pentan-2-ylguanidine;hydroiodide
PubChem CID122125974
Molecular FormulaC13H18IN3
Molecular Weight343.21 g/mol
Exact Mass343.05
IUPAC Name1-(3-methylphenyl)-2-spiro[2.2]pentan-2-ylguanidine;hydroiodide
SMILESCc1cccc(N/C(N)=N/C2CC23CC3)c1.I
InChIInChI=1S/C13H17N3.HI/c1-9-3-2-4-10(7-9)15-12(14)16-11-8-13(11)5-6-13;/h2-4,7,11H,5-6,8H2,1H3,(H3,14,15,16);1H
InChIKeyPHDNHTLRGIIGDE-UHFFFAOYSA-N
XLogP2.89
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.21
LogP ≤ 52.89
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;hydroiodide
CID 122125966
1-(3,5-dimethylphenyl)-2-spiro[2.2]pentan-2-ylguanidine
CID 122125967
1-(3-methylphenyl)-2-spiro[3.4]octan-3-ylguanidine
CID 120514416
2-(3-methoxy-2,2,3-trimethylcyclobutyl)-1-(3-methylphenyl)guanidine;hydroiodide
CID 111822982
2-(2-methylcyclopropyl)-1-(3-methylphenyl)guanidine
CID 119119381
2-(3-methoxy-2,2-dimethylcyclobutyl)-1-(3-methylphenyl)guanidine
CID 119152223
1-(4-methoxyphenyl)-2-spiro[2.2]pentan-2-ylguanidine
CID 122125973
1-(3-methylphenyl)-2-(2-phenylcyclopropyl)guanidine;hydroiodide
CID 111046076
(1E)-2-[4-[[amino-[(E)-[amino-(3-methylanilino)methylidene]amino]methylidene]amino]cyclohexyl]-1-[amino-(3-methylanilino)methylidene]guanidine
CID 176680198
1-(3-chloro-4-methoxyphenyl)-2-spiro[2.4]heptan-2-ylguanidine;hydroiodide
CID 120514305
2-[2-(2,6-difluorophenyl)cyclopropyl]-1-(3-methylphenyl)guanidine;hydroiodide
CID 111815307
2-[2-(2,6-difluorophenyl)cyclopropyl]-1-(3-methylphenyl)guanidine
CID 111815308

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylphenyl)-2-spiro[2.2]pentan-2-ylguanidine;hydroiodide?
The IUPAC name of 1-(3-methylphenyl)-2-spiro[2.2]pentan-2-ylguanidine;hydroiodide (CID 122125974) is 1-(3-methylphenyl)-2-spiro[2.2]pentan-2-ylguanidine;hydroiodide.
What is the SMILES notation for 1-(3-methylphenyl)-2-spiro[2.2]pentan-2-ylguanidine;hydroiodide?
The canonical SMILES for 1-(3-methylphenyl)-2-spiro[2.2]pentan-2-ylguanidine;hydroiodide is Cc1cccc(N/C(N)=N/C2CC23CC3)c1.I.
What is the InChIKey of 1-(3-methylphenyl)-2-spiro[2.2]pentan-2-ylguanidine;hydroiodide?
The InChIKey is PHDNHTLRGIIGDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3.HI/c1-9-3-2-4-10(7-9)15-12(14)16-11-8-13(11)5-6-13;/h2-4,7,11H,5-6,8H2,1H3,(H3,14,15,16);1H.
What are the key properties of 1-(3-methylphenyl)-2-spiro[2.2]pentan-2-ylguanidine;hydroiodide?
1-(3-methylphenyl)-2-spiro[2.2]pentan-2-ylguanidine;hydroiodide has a molecular weight of 343.21 g/mol, XLogP of 2.89, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylphenyl)-2-spiro[2.2]pentan-2-ylguanidine;hydroiodide is sourced from PubChem (CID 122125974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).