2-butyl-1-[2-(2,4-difluorophenoxy)ethyl]guanidine

C13H19F2N3O — CID 111752187

IUPAC2-butyl-1-[2-(2,4-difluorophenoxy)ethyl]guanidine
SMILESCCCC/N=C(\N)NCCOc1ccc(F)cc1F
InChIInChI=1S/C13H19F2N3O/c1-2-3-6-17-13(16)18-7-8-19-12-5-4-10(14)9-11(12)15/h4-5,9H,2-3,6-8H2,1H3,(H3,16,17,18)
InChIKeyNTKAWUCOHSCPQH-UHFFFAOYSA-N
MW271.31 g/mol
LogP2.05
Rot. Bonds7

About 2-butyl-1-[2-(2,4-difluorophenoxy)ethyl]guanidine

2-butyl-1-[2-(2,4-difluorophenoxy)ethyl]guanidine (PubChem CID 111752187) has the molecular formula C13H19F2N3O and a molecular weight of 271.31 g/mol. Its IUPAC name is 2-butyl-1-[2-(2,4-difluorophenoxy)ethyl]guanidine.

Molecular Properties

Compound Name2-butyl-1-[2-(2,4-difluorophenoxy)ethyl]guanidine
PubChem CID111752187
Molecular FormulaC13H19F2N3O
Molecular Weight271.31 g/mol
Exact Mass271.15
IUPAC Name2-butyl-1-[2-(2,4-difluorophenoxy)ethyl]guanidine
SMILESCCCC/N=C(\N)NCCOc1ccc(F)cc1F
InChIInChI=1S/C13H19F2N3O/c1-2-3-6-17-13(16)18-7-8-19-12-5-4-10(14)9-11(12)15/h4-5,9H,2-3,6-8H2,1H3,(H3,16,17,18)
InChIKeyNTKAWUCOHSCPQH-UHFFFAOYSA-N
XLogP2.05
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.31
LogP ≤ 52.05
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-(2,4-difluorophenoxy)ethyl]-2-(3-ethoxypropyl)guanidine
CID 111752215
1-[2-(2,4-difluorophenoxy)ethyl]-3-ethyl-2-(3-methoxypropyl)guanidine
CID 111547865
1-(3-butoxypropyl)-3-[2-(2,4-difluorophenoxy)ethyl]-2-methylguanidine
CID 111783119
1-[2-(2,4-difluorophenoxy)ethyl]-2-methyl-3-propylguanidine
CID 111782778
2-[2-(2,4-difluorophenoxy)ethyl]-1-(3,4-dimethylphenyl)guanidine;hydroiodide
CID 111752239
2-[2-(2,4-difluorophenoxy)ethyl]-1-(3,4-dimethylphenyl)guanidine
CID 111752240
1-tert-butyl-2-[2-(2,4-difluorophenoxy)ethyl]guanidine
CID 111752181
2-[2-(2,4-difluorophenoxy)ethyl]-1-propan-2-ylguanidine;hydroiodide
CID 111752212
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]-3-ethyl-2-[3-(2-methoxyethoxy)propyl]guanidine
CID 111787269
2-butoxy-N-[2-(2,4-difluorophenoxy)ethyl]ethanamine
CID 55088257

Frequently Asked Questions

What is the IUPAC name of 2-butyl-1-[2-(2,4-difluorophenoxy)ethyl]guanidine?
The IUPAC name of 2-butyl-1-[2-(2,4-difluorophenoxy)ethyl]guanidine (CID 111752187) is 2-butyl-1-[2-(2,4-difluorophenoxy)ethyl]guanidine.
What is the SMILES notation for 2-butyl-1-[2-(2,4-difluorophenoxy)ethyl]guanidine?
The canonical SMILES for 2-butyl-1-[2-(2,4-difluorophenoxy)ethyl]guanidine is CCCC/N=C(\N)NCCOc1ccc(F)cc1F.
What is the InChIKey of 2-butyl-1-[2-(2,4-difluorophenoxy)ethyl]guanidine?
The InChIKey is NTKAWUCOHSCPQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F2N3O/c1-2-3-6-17-13(16)18-7-8-19-12-5-4-10(14)9-11(12)15/h4-5,9H,2-3,6-8H2,1H3,(H3,16,17,18).
What are the key properties of 2-butyl-1-[2-(2,4-difluorophenoxy)ethyl]guanidine?
2-butyl-1-[2-(2,4-difluorophenoxy)ethyl]guanidine has a molecular weight of 271.31 g/mol, XLogP of 2.05, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-1-[2-(2,4-difluorophenoxy)ethyl]guanidine is sourced from PubChem (CID 111752187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).