1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-propylguanidine

C13H19F2N3O — CID 111226145

IUPAC1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-propylguanidine
SMILESCCCN/C(=N\C)NCc1ccccc1OC(F)F
InChIInChI=1S/C13H19F2N3O/c1-3-8-17-13(16-2)18-9-10-6-4-5-7-11(10)19-12(14)15/h4-7,12H,3,8-9H2,1-2H3,(H2,16,17,18)
InChIKeyBDEZJFWWWOKGED-UHFFFAOYSA-N
MW271.31 g/mol
LogP2.36
Rot. Bonds6

About 1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-propylguanidine

1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-propylguanidine (PubChem CID 111226145) has the molecular formula C13H19F2N3O and a molecular weight of 271.31 g/mol. Its IUPAC name is 1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-propylguanidine.

Molecular Properties

Compound Name1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-propylguanidine
PubChem CID111226145
Molecular FormulaC13H19F2N3O
Molecular Weight271.31 g/mol
Exact Mass271.15
IUPAC Name1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-propylguanidine
SMILESCCCN/C(=N\C)NCc1ccccc1OC(F)F
InChIInChI=1S/C13H19F2N3O/c1-3-8-17-13(16-2)18-9-10-6-4-5-7-11(10)19-12(14)15/h4-7,12H,3,8-9H2,1-2H3,(H2,16,17,18)
InChIKeyBDEZJFWWWOKGED-UHFFFAOYSA-N
XLogP2.36
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.31
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-[[2-(difluoromethoxy)phenyl]methyl]-3-(2-methoxyethyl)-2-methylguanidine;hydroiodide
CID 110942491
1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-(2-phenylethyl)guanidine;hydroiodide
CID 111135344
1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-(4-methylpentyl)guanidine
CID 111865004
1-[[2-(difluoromethoxy)phenyl]methyl]-3-[3-(dimethylamino)propyl]-2-methylguanidine
CID 111865982
1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 112000000
1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-(2-methylpropyl)guanidine
CID 111179773
1-[[2-(difluoromethoxy)phenyl]methyl]-3-(3-methoxypropyl)-2-methylguanidine;hydroiodide
CID 110976476
1-[[2-(difluoromethoxy)phenyl]methyl]-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine
CID 111229285
methyl 3-[[N-[[2-(difluoromethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]propanoate
CID 111865272
1-[[2-(difluoromethoxy)phenyl]methyl]-3-[2-(ethylsulfonylamino)ethyl]-2-methylguanidine;hydroiodide
CID 111864761
1-[2-(diethylsulfamoyl)ethyl]-3-[[2-(difluoromethoxy)phenyl]methyl]-2-methylguanidine
CID 111998357
1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide
CID 111555724

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-propylguanidine?
The IUPAC name of 1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-propylguanidine (CID 111226145) is 1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-propylguanidine.
What is the SMILES notation for 1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-propylguanidine?
The canonical SMILES for 1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-propylguanidine is CCCN/C(=N\C)NCc1ccccc1OC(F)F.
What is the InChIKey of 1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-propylguanidine?
The InChIKey is BDEZJFWWWOKGED-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F2N3O/c1-3-8-17-13(16-2)18-9-10-6-4-5-7-11(10)19-12(14)15/h4-7,12H,3,8-9H2,1-2H3,(H2,16,17,18).
What are the key properties of 1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-propylguanidine?
1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-propylguanidine has a molecular weight of 271.31 g/mol, XLogP of 2.36, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-propylguanidine is sourced from PubChem (CID 111226145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).