1-butyl-3-[2-(2,4-difluorophenyl)propyl]-2-methylguanidine

C15H23F2N3 — CID 111761323

IUPAC1-butyl-3-[2-(2,4-difluorophenyl)propyl]-2-methylguanidine
SMILESCCCCN/C(=N\C)NCC(C)c1ccc(F)cc1F
InChIInChI=1S/C15H23F2N3/c1-4-5-8-19-15(18-3)20-10-11(2)13-7-6-12(16)9-14(13)17/h6-7,9,11H,4-5,8,10H2,1-3H3,(H2,18,19,20)
InChIKeyKYQILHSMVBZXMF-UHFFFAOYSA-N
MW283.37 g/mol
LogP3.03
Rot. Bonds6

About 1-butyl-3-[2-(2,4-difluorophenyl)propyl]-2-methylguanidine

1-butyl-3-[2-(2,4-difluorophenyl)propyl]-2-methylguanidine (PubChem CID 111761323) has the molecular formula C15H23F2N3 and a molecular weight of 283.37 g/mol. Its IUPAC name is 1-butyl-3-[2-(2,4-difluorophenyl)propyl]-2-methylguanidine.

Molecular Properties

Compound Name1-butyl-3-[2-(2,4-difluorophenyl)propyl]-2-methylguanidine
PubChem CID111761323
Molecular FormulaC15H23F2N3
Molecular Weight283.37 g/mol
Exact Mass283.19
IUPAC Name1-butyl-3-[2-(2,4-difluorophenyl)propyl]-2-methylguanidine
SMILESCCCCN/C(=N\C)NCC(C)c1ccc(F)cc1F
InChIInChI=1S/C15H23F2N3/c1-4-5-8-19-15(18-3)20-10-11(2)13-7-6-12(16)9-14(13)17/h6-7,9,11H,4-5,8,10H2,1-3H3,(H2,18,19,20)
InChIKeyKYQILHSMVBZXMF-UHFFFAOYSA-N
XLogP3.03
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.37
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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-difluorophenyl)propyl]-2,3-dimethylguanidine
CID 86777925
1-[2-(2,5-difluorophenyl)ethyl]-2-methyl-3-pentylguanidine
CID 111965479
1-[2-(2,4-difluorophenyl)propyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111760108
1-[2-(2,4-difluorophenyl)propyl]-3-(2-hydroxyethyl)urea
CID 111474156
1-butyl-2-methyl-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
CID 111703317
1-(3-butoxypropyl)-3-[2-(2,4-difluorophenoxy)ethyl]-2-methylguanidine
CID 111783119
3-[2-(2,4-difluorophenyl)propyl]-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide
CID 109499525
1-[(2,5-difluorophenyl)methyl]-3-[2-(2-methoxyphenyl)propyl]-2-methylguanidine
CID 111901791
1-butyl-3-[2-(2,6-difluorophenyl)ethyl]-2-methylguanidine
CID 111151144
1-[2-(4-fluorophenyl)ethyl]-2-methyl-3-pentylguanidine
CID 111128237
1-(3-butoxypropyl)-3-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-2-methylguanidine
CID 111239503
2-[2-(2,4-difluorophenyl)propyl]-1-ethyl-3-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide
CID 111768714

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-[2-(2,4-difluorophenyl)propyl]-2-methylguanidine?
The IUPAC name of 1-butyl-3-[2-(2,4-difluorophenyl)propyl]-2-methylguanidine (CID 111761323) is 1-butyl-3-[2-(2,4-difluorophenyl)propyl]-2-methylguanidine.
What is the SMILES notation for 1-butyl-3-[2-(2,4-difluorophenyl)propyl]-2-methylguanidine?
The canonical SMILES for 1-butyl-3-[2-(2,4-difluorophenyl)propyl]-2-methylguanidine is CCCCN/C(=N\C)NCC(C)c1ccc(F)cc1F.
What is the InChIKey of 1-butyl-3-[2-(2,4-difluorophenyl)propyl]-2-methylguanidine?
The InChIKey is KYQILHSMVBZXMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23F2N3/c1-4-5-8-19-15(18-3)20-10-11(2)13-7-6-12(16)9-14(13)17/h6-7,9,11H,4-5,8,10H2,1-3H3,(H2,18,19,20).
What are the key properties of 1-butyl-3-[2-(2,4-difluorophenyl)propyl]-2-methylguanidine?
1-butyl-3-[2-(2,4-difluorophenyl)propyl]-2-methylguanidine has a molecular weight of 283.37 g/mol, XLogP of 3.03, 6 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-[2-(2,4-difluorophenyl)propyl]-2-methylguanidine is sourced from PubChem (CID 111761323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).