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

Name: 1-(3,4-dimethylphenyl)-2-spiro[3.4]octan-3-ylguanidine — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

C₁₇H₂₅N₃ — CID 120514390

Data last refreshed: 2026-04-15 (MolForge compound catalog, from PubChem)

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 Name	1-(3,4-dimethylphenyl)-2-spiro[3.4]octan-3-ylguanidine
PubChem CID	120514390
Molecular Formula	C₁₇H₂₅N₃
Molecular Weight	271.41 g/mol
Exact Mass	271.20
IUPAC Name	1-(3,4-dimethylphenyl)-2-spiro[3.4]octan-3-ylguanidine
SMILES	Cc1ccc(N/C(N)=N/C2CCC23CCCC3)cc1C
InChI	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)
InChIKey	NSDRTUOOIPDYNP-UHFFFAOYSA-N
XLogP	3.75
TPSA	50.41 Å²
H-Bond Donors	2
H-Bond Acceptors	1
Rotatable Bonds	2
Heavy Atoms	20
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	271.41
LogP ≤ 5	3.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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).

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Sources

PubChem CID 120514390 — identifiers, structure, computed properties (public domain)

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