1-(3-methylphenyl)-2-spiro[3.4]octan-3-ylguanidine

C16H23N3 — CID 120514416

IUPAC1-(3-methylphenyl)-2-spiro[3.4]octan-3-ylguanidine
SMILESCc1cccc(N/C(N)=N/C2CCC23CCCC3)c1
InChIInChI=1S/C16H23N3/c1-12-5-4-6-13(11-12)18-15(17)19-14-7-10-16(14)8-2-3-9-16/h4-6,11,14H,2-3,7-10H2,1H3,(H3,17,18,19)
InChIKeyWHNJCNIHWVCRGR-UHFFFAOYSA-N
MW257.38 g/mol
LogP3.44
Rot. Bonds2

About 1-(3-methylphenyl)-2-spiro[3.4]octan-3-ylguanidine

1-(3-methylphenyl)-2-spiro[3.4]octan-3-ylguanidine (PubChem CID 120514416) has the molecular formula C16H23N3 and a molecular weight of 257.38 g/mol. Its IUPAC name is 1-(3-methylphenyl)-2-spiro[3.4]octan-3-ylguanidine.

Molecular Properties

Compound Name1-(3-methylphenyl)-2-spiro[3.4]octan-3-ylguanidine
PubChem CID120514416
Molecular FormulaC16H23N3
Molecular Weight257.38 g/mol
Exact Mass257.19
IUPAC Name1-(3-methylphenyl)-2-spiro[3.4]octan-3-ylguanidine
SMILESCc1cccc(N/C(N)=N/C2CCC23CCCC3)c1
InChIInChI=1S/C16H23N3/c1-12-5-4-6-13(11-12)18-15(17)19-14-7-10-16(14)8-2-3-9-16/h4-6,11,14H,2-3,7-10H2,1H3,(H3,17,18,19)
InChIKeyWHNJCNIHWVCRGR-UHFFFAOYSA-N
XLogP3.44
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.38
LogP ≤ 53.44
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-(3,4-dimethylphenyl)-2-spiro[3.4]octan-3-ylguanidine
CID 120514390
1-(3-methylphenyl)-2-spiro[2.2]pentan-2-ylguanidine;hydroiodide
CID 122125974
1-(3,4-dimethoxyphenyl)-2-spiro[3.4]octan-3-ylguanidine
CID 120514400
2-(2-methylcyclopropyl)-1-(3-methylphenyl)guanidine
CID 119119381
2-(3-methoxy-2,2-dimethylcyclobutyl)-1-(3-methylphenyl)guanidine
CID 119152223
2-(3-methoxy-2,2,3-trimethylcyclobutyl)-1-(3-methylphenyl)guanidine;hydroiodide
CID 111822982
(1E)-2-[4-[[amino-[(E)-[amino-(3-methylanilino)methylidene]amino]methylidene]amino]cyclohexyl]-1-[amino-(3-methylanilino)methylidene]guanidine
CID 176680198
1-(3,5-dimethylphenyl)-2-spiro[2.2]pentan-2-ylguanidine
CID 122125967
1-(3,5-dimethylphenyl)-2-spiro[2.2]pentan-2-ylguanidine;hydroiodide
CID 122125966
1-(3-methylphenyl)-2-(2-phenylcyclopropyl)guanidine;hydroiodide
CID 111046076
2-[2-(2,6-difluorophenyl)cyclopropyl]-1-(3-methylphenyl)guanidine
CID 111815308
2-[2-(2,6-difluorophenyl)cyclopropyl]-1-(3-methylphenyl)guanidine;hydroiodide
CID 111815307

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylphenyl)-2-spiro[3.4]octan-3-ylguanidine?
The IUPAC name of 1-(3-methylphenyl)-2-spiro[3.4]octan-3-ylguanidine (CID 120514416) is 1-(3-methylphenyl)-2-spiro[3.4]octan-3-ylguanidine.
What is the SMILES notation for 1-(3-methylphenyl)-2-spiro[3.4]octan-3-ylguanidine?
The canonical SMILES for 1-(3-methylphenyl)-2-spiro[3.4]octan-3-ylguanidine is Cc1cccc(N/C(N)=N/C2CCC23CCCC3)c1.
What is the InChIKey of 1-(3-methylphenyl)-2-spiro[3.4]octan-3-ylguanidine?
The InChIKey is WHNJCNIHWVCRGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3/c1-12-5-4-6-13(11-12)18-15(17)19-14-7-10-16(14)8-2-3-9-16/h4-6,11,14H,2-3,7-10H2,1H3,(H3,17,18,19).
What are the key properties of 1-(3-methylphenyl)-2-spiro[3.4]octan-3-ylguanidine?
1-(3-methylphenyl)-2-spiro[3.4]octan-3-ylguanidine has a molecular weight of 257.38 g/mol, XLogP of 3.44, 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[3.4]octan-3-ylguanidine is sourced from PubChem (CID 120514416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).