2-methyl-1-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-3-pentylguanidine

C13H27F3N4 — CID 111128687

IUPAC2-methyl-1-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-3-pentylguanidine
SMILESCCCCCN/C(=N\C)NCCCN(C)CC(F)(F)F
InChIInChI=1S/C13H27F3N4/c1-4-5-6-8-18-12(17-2)19-9-7-10-20(3)11-13(14,15)16/h4-11H2,1-3H3,(H2,17,18,19)
InChIKeyXYLVXRXWEHFMRM-UHFFFAOYSA-N
MW296.38 g/mol
LogP2.23
Rot. Bonds9

About 2-methyl-1-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-3-pentylguanidine

2-methyl-1-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-3-pentylguanidine (PubChem CID 111128687) has the molecular formula C13H27F3N4 and a molecular weight of 296.38 g/mol. Its IUPAC name is 2-methyl-1-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-3-pentylguanidine.

Molecular Properties

Compound Name2-methyl-1-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-3-pentylguanidine
PubChem CID111128687
Molecular FormulaC13H27F3N4
Molecular Weight296.38 g/mol
Exact Mass296.22
IUPAC Name2-methyl-1-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-3-pentylguanidine
SMILESCCCCCN/C(=N\C)NCCCN(C)CC(F)(F)F
InChIInChI=1S/C13H27F3N4/c1-4-5-6-8-18-12(17-2)19-9-7-10-20(3)11-13(14,15)16/h4-11H2,1-3H3,(H2,17,18,19)
InChIKeyXYLVXRXWEHFMRM-UHFFFAOYSA-N
XLogP2.23
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.38
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-1-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]-3-pentylguanidine;hydroiodide
CID 111834770
1-butyl-2-methyl-3-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]guanidine;hydroiodide
CID 111835244
1-(3-butoxypropyl)-2-methyl-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine;hydroiodide
CID 111240064
1-(2-ethoxyethyl)-2-methyl-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine
CID 111896963
1-(2-methoxyethyl)-2-methyl-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine;hydroiodide
CID 110941607
1-ethyl-2-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-3-pentylguanidine
CID 111128409
2-methyl-1-(2-methylcyclopropyl)-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine;hydroiodide
CID 111962650
1-hexyl-3-[3-[2-methoxyethyl(methyl)amino]propyl]-2-methylguanidine
CID 111161319
1-butyl-3-[2-[butyl(methyl)amino]ethyl]-2-methylguanidine
CID 111781324
1-(3-cyclohexyloxypropyl)-2-methyl-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine;hydroiodide
CID 111397727
2-methyl-1-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-3-(pyridin-2-ylmethyl)guanidine
CID 110970093
2-methyl-1-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-3-(thiophen-2-ylmethyl)guanidine
CID 111259199

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-3-pentylguanidine?
The IUPAC name of 2-methyl-1-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-3-pentylguanidine (CID 111128687) is 2-methyl-1-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-3-pentylguanidine.
What is the SMILES notation for 2-methyl-1-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-3-pentylguanidine?
The canonical SMILES for 2-methyl-1-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-3-pentylguanidine is CCCCCN/C(=N\C)NCCCN(C)CC(F)(F)F.
What is the InChIKey of 2-methyl-1-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-3-pentylguanidine?
The InChIKey is XYLVXRXWEHFMRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27F3N4/c1-4-5-6-8-18-12(17-2)19-9-7-10-20(3)11-13(14,15)16/h4-11H2,1-3H3,(H2,17,18,19).
What are the key properties of 2-methyl-1-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-3-pentylguanidine?
2-methyl-1-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-3-pentylguanidine has a molecular weight of 296.38 g/mol, XLogP of 2.23, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-3-pentylguanidine is sourced from PubChem (CID 111128687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).