2-methyl-1-[(2-methylphenyl)methyl]-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine

C15H22F3N3O — CID 111360617

IUPAC2-methyl-1-[(2-methylphenyl)methyl]-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine
SMILESC/N=C(\NCCCOCC(F)(F)F)NCc1ccccc1C
InChIInChI=1S/C15H22F3N3O/c1-12-6-3-4-7-13(12)10-21-14(19-2)20-8-5-9-22-11-15(16,17)18/h3-4,6-7H,5,8-11H2,1-2H3,(H2,19,20,21)
InChIKeyOJXWQEGFIUPQSD-UHFFFAOYSA-N
MW317.36 g/mol
LogP2.63
Rot. Bonds7

About 2-methyl-1-[(2-methylphenyl)methyl]-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine

2-methyl-1-[(2-methylphenyl)methyl]-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine (PubChem CID 111360617) has the molecular formula C15H22F3N3O and a molecular weight of 317.36 g/mol. Its IUPAC name is 2-methyl-1-[(2-methylphenyl)methyl]-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-[(2-methylphenyl)methyl]-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine
PubChem CID111360617
Molecular FormulaC15H22F3N3O
Molecular Weight317.36 g/mol
Exact Mass317.17
IUPAC Name2-methyl-1-[(2-methylphenyl)methyl]-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine
SMILESC/N=C(\NCCCOCC(F)(F)F)NCc1ccccc1C
InChIInChI=1S/C15H22F3N3O/c1-12-6-3-4-7-13(12)10-21-14(19-2)20-8-5-9-22-11-15(16,17)18/h3-4,6-7H,5,8-11H2,1-2H3,(H2,19,20,21)
InChIKeyOJXWQEGFIUPQSD-UHFFFAOYSA-N
XLogP2.63
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.36
LogP ≤ 52.63
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

1-[(2-fluorophenyl)methyl]-2-methyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine
CID 111264723
2-methyl-1-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide
CID 111850919
2-methyl-1-(pyridin-2-ylmethyl)-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine
CID 110968232
2-methyl-1-(2-phenoxyethyl)-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide
CID 111004904
1-[(4-chlorophenyl)methyl]-2-methyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine
CID 111131176
1-[(3-fluorophenyl)methyl]-2-methyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine
CID 111877455
1-[(4-chlorophenyl)methyl]-2-methyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide
CID 111131175
1-(3-butoxypropyl)-2-methyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine
CID 111238925
1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111405778
2-methyl-1-[2-(3-methylbutoxy)ethyl]-3-[(2-methylphenyl)methyl]guanidine;hydroiodide
CID 111360528
2-methyl-1-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine
CID 111525002
tert-butyl N-[3-[[N'-methyl-N-[(2-methylphenyl)methyl]carbamimidoyl]amino]propyl]carbamate;hydroiodide
CID 111358881

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[(2-methylphenyl)methyl]-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine?
The IUPAC name of 2-methyl-1-[(2-methylphenyl)methyl]-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine (CID 111360617) is 2-methyl-1-[(2-methylphenyl)methyl]-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine.
What is the SMILES notation for 2-methyl-1-[(2-methylphenyl)methyl]-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine?
The canonical SMILES for 2-methyl-1-[(2-methylphenyl)methyl]-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine is C/N=C(\NCCCOCC(F)(F)F)NCc1ccccc1C.
What is the InChIKey of 2-methyl-1-[(2-methylphenyl)methyl]-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine?
The InChIKey is OJXWQEGFIUPQSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22F3N3O/c1-12-6-3-4-7-13(12)10-21-14(19-2)20-8-5-9-22-11-15(16,17)18/h3-4,6-7H,5,8-11H2,1-2H3,(H2,19,20,21).
What are the key properties of 2-methyl-1-[(2-methylphenyl)methyl]-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine?
2-methyl-1-[(2-methylphenyl)methyl]-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine has a molecular weight of 317.36 g/mol, XLogP of 2.63, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[(2-methylphenyl)methyl]-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine is sourced from PubChem (CID 111360617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).