1-[2-(2,4-difluorophenoxy)ethyl]-2-methyl-3-propylguanidine

C13H19F2N3O — CID 111782778

IUPAC1-[2-(2,4-difluorophenoxy)ethyl]-2-methyl-3-propylguanidine
SMILESCCCN/C(=N\C)NCCOc1ccc(F)cc1F
InChIInChI=1S/C13H19F2N3O/c1-3-6-17-13(16-2)18-7-8-19-12-5-4-10(14)9-11(12)15/h4-5,9H,3,6-8H2,1-2H3,(H2,16,17,18)
InChIKeyBVLISXFYJJPEEM-UHFFFAOYSA-N
MW271.31 g/mol
LogP1.92
Rot. Bonds6

About 1-[2-(2,4-difluorophenoxy)ethyl]-2-methyl-3-propylguanidine

1-[2-(2,4-difluorophenoxy)ethyl]-2-methyl-3-propylguanidine (PubChem CID 111782778) has the molecular formula C13H19F2N3O and a molecular weight of 271.31 g/mol. Its IUPAC name is 1-[2-(2,4-difluorophenoxy)ethyl]-2-methyl-3-propylguanidine.

Molecular Properties

Compound Name1-[2-(2,4-difluorophenoxy)ethyl]-2-methyl-3-propylguanidine
PubChem CID111782778
Molecular FormulaC13H19F2N3O
Molecular Weight271.31 g/mol
Exact Mass271.15
IUPAC Name1-[2-(2,4-difluorophenoxy)ethyl]-2-methyl-3-propylguanidine
SMILESCCCN/C(=N\C)NCCOc1ccc(F)cc1F
InChIInChI=1S/C13H19F2N3O/c1-3-6-17-13(16-2)18-7-8-19-12-5-4-10(14)9-11(12)15/h4-5,9H,3,6-8H2,1-2H3,(H2,16,17,18)
InChIKeyBVLISXFYJJPEEM-UHFFFAOYSA-N
XLogP1.92
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 ≤ 51.92
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-(3-butoxypropyl)-3-[2-(2,4-difluorophenoxy)ethyl]-2-methylguanidine
CID 111783119
1-[2-(2,4-difluorophenoxy)ethyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine;hydroiodide
CID 111787304
1-[2-(2,4-difluorophenoxy)ethyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine;hydroiodide
CID 111783175
2-methyl-1-[2-(2-methylphenoxy)ethyl]-3-propylguanidine;hydroiodide
CID 111226233
1-[2-(2,4-difluorophenoxy)ethyl]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine
CID 111787095
1-[2-(2,4-difluorophenoxy)ethyl]-3-ethyl-2-(2-methoxyethyl)guanidine
CID 111544687
N-[2-(2,4-difluorophenoxy)ethyl]propanamide
CID 113102310
1-[2-(2,4-difluorophenoxy)ethyl]-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111784291
1-[2-(2,4-difluorophenoxy)ethyl]-2-methyl-3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine
CID 111981653
2-butyl-1-[2-(2,4-difluorophenoxy)ethyl]guanidine
CID 111752187
1-[2-(2,4-difluorophenoxy)ethyl]-2-methyl-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
CID 111786361
1-[2-(2,4-difluorophenoxy)ethyl]-3-ethyl-2-(3-methoxypropyl)guanidine
CID 111547865

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,4-difluorophenoxy)ethyl]-2-methyl-3-propylguanidine?
The IUPAC name of 1-[2-(2,4-difluorophenoxy)ethyl]-2-methyl-3-propylguanidine (CID 111782778) is 1-[2-(2,4-difluorophenoxy)ethyl]-2-methyl-3-propylguanidine.
What is the SMILES notation for 1-[2-(2,4-difluorophenoxy)ethyl]-2-methyl-3-propylguanidine?
The canonical SMILES for 1-[2-(2,4-difluorophenoxy)ethyl]-2-methyl-3-propylguanidine is CCCN/C(=N\C)NCCOc1ccc(F)cc1F.
What is the InChIKey of 1-[2-(2,4-difluorophenoxy)ethyl]-2-methyl-3-propylguanidine?
The InChIKey is BVLISXFYJJPEEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F2N3O/c1-3-6-17-13(16-2)18-7-8-19-12-5-4-10(14)9-11(12)15/h4-5,9H,3,6-8H2,1-2H3,(H2,16,17,18).
What are the key properties of 1-[2-(2,4-difluorophenoxy)ethyl]-2-methyl-3-propylguanidine?
1-[2-(2,4-difluorophenoxy)ethyl]-2-methyl-3-propylguanidine has a molecular weight of 271.31 g/mol, XLogP of 1.92, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,4-difluorophenoxy)ethyl]-2-methyl-3-propylguanidine is sourced from PubChem (CID 111782778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).