1-(3,4-dimethylphenyl)-2-spiro[3.4]octan-3-ylguanidine

C17H25N3 — CID 120514390

IUPAC1-(3,4-dimethylphenyl)-2-spiro[3.4]octan-3-ylguanidine
SMILESCc1ccc(N/C(N)=N/C2CCC23CCCC3)cc1C
InChIInChI=1S/C17H25N3/c1-12-5-6-14(11-13(12)2)19-16(18)20-15-7-10-17(15)8-3-4-9-17/h5-6,11,15H,3-4,7-10H2,1-2H3,(H3,18,19,20)
InChIKeyNSDRTUOOIPDYNP-UHFFFAOYSA-N
MW271.41 g/mol
LogP3.75
Rot. Bonds2

About 1-(3,4-dimethylphenyl)-2-spiro[3.4]octan-3-ylguanidine

1-(3,4-dimethylphenyl)-2-spiro[3.4]octan-3-ylguanidine (PubChem CID 120514390) has the molecular formula C17H25N3 and a molecular weight of 271.41 g/mol. Its IUPAC name is 1-(3,4-dimethylphenyl)-2-spiro[3.4]octan-3-ylguanidine.

Molecular Properties

Compound Name1-(3,4-dimethylphenyl)-2-spiro[3.4]octan-3-ylguanidine
PubChem CID120514390
Molecular FormulaC17H25N3
Molecular Weight271.41 g/mol
Exact Mass271.20
IUPAC Name1-(3,4-dimethylphenyl)-2-spiro[3.4]octan-3-ylguanidine
SMILESCc1ccc(N/C(N)=N/C2CCC23CCCC3)cc1C
InChIInChI=1S/C17H25N3/c1-12-5-6-14(11-13(12)2)19-16(18)20-15-7-10-17(15)8-3-4-9-17/h5-6,11,15H,3-4,7-10H2,1-2H3,(H3,18,19,20)
InChIKeyNSDRTUOOIPDYNP-UHFFFAOYSA-N
XLogP3.75
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.41
LogP ≤ 53.75
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-dimethoxyphenyl)-2-spiro[3.4]octan-3-ylguanidine
CID 120514400
1-(3-methylphenyl)-2-spiro[3.4]octan-3-ylguanidine
CID 120514416
1-(3,4-dimethylphenyl)-2-(3-methoxyspiro[3.3]heptan-1-yl)guanidine
CID 122098951
1-(3,4-dimethylphenyl)-2-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine
CID 109394367
1-(3-chloro-4-methoxyphenyl)-2-spiro[2.4]heptan-2-ylguanidine;hydroiodide
CID 120514305
1-(3,4-dimethylphenyl)-2-[(1-methylcyclobutyl)methyl]guanidine
CID 111824757
2-(2-cyclopropylethyl)-1-(3,4-dimethylphenyl)guanidine;hydroiodide
CID 111814605
1-(3-methylphenyl)-2-spiro[2.2]pentan-2-ylguanidine;hydroiodide
CID 122125974
1-(3,4-dimethylphenyl)-2-[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]guanidine;hydroiodide
CID 120606121
1-(3,5-dimethylphenyl)-2-spiro[2.2]pentan-2-ylguanidine
CID 122125967
1-(3,4-dimethylphenyl)-2-[[1-(methylsulfonylmethyl)cyclobutyl]methyl]guanidine
CID 122099393
1-(3-chloro-4-methoxyphenyl)-2-spiro[2.2]pentan-2-ylguanidine;hydroiodide
CID 122125992

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethylphenyl)-2-spiro[3.4]octan-3-ylguanidine?
The IUPAC name of 1-(3,4-dimethylphenyl)-2-spiro[3.4]octan-3-ylguanidine (CID 120514390) is 1-(3,4-dimethylphenyl)-2-spiro[3.4]octan-3-ylguanidine.
What is the SMILES notation for 1-(3,4-dimethylphenyl)-2-spiro[3.4]octan-3-ylguanidine?
The canonical SMILES for 1-(3,4-dimethylphenyl)-2-spiro[3.4]octan-3-ylguanidine is Cc1ccc(N/C(N)=N/C2CCC23CCCC3)cc1C.
What is the InChIKey of 1-(3,4-dimethylphenyl)-2-spiro[3.4]octan-3-ylguanidine?
The InChIKey is NSDRTUOOIPDYNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3/c1-12-5-6-14(11-13(12)2)19-16(18)20-15-7-10-17(15)8-3-4-9-17/h5-6,11,15H,3-4,7-10H2,1-2H3,(H3,18,19,20).
What are the key properties of 1-(3,4-dimethylphenyl)-2-spiro[3.4]octan-3-ylguanidine?
1-(3,4-dimethylphenyl)-2-spiro[3.4]octan-3-ylguanidine has a molecular weight of 271.41 g/mol, XLogP of 3.75, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethylphenyl)-2-spiro[3.4]octan-3-ylguanidine is sourced from PubChem (CID 120514390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).