1-butyl-3-[2-(2,6-difluorophenyl)ethyl]-2-methylguanidine

C14H21F2N3 — CID 111151144

IUPAC1-butyl-3-[2-(2,6-difluorophenyl)ethyl]-2-methylguanidine
SMILESCCCCN/C(=N\C)NCCc1c(F)cccc1F
InChIInChI=1S/C14H21F2N3/c1-3-4-9-18-14(17-2)19-10-8-11-12(15)6-5-7-13(11)16/h5-7H,3-4,8-10H2,1-2H3,(H2,17,18,19)
InChIKeyIDGZBZFLOMMKCV-UHFFFAOYSA-N
MW269.34 g/mol
LogP2.47
Rot. Bonds6

About 1-butyl-3-[2-(2,6-difluorophenyl)ethyl]-2-methylguanidine

1-butyl-3-[2-(2,6-difluorophenyl)ethyl]-2-methylguanidine (PubChem CID 111151144) has the molecular formula C14H21F2N3 and a molecular weight of 269.34 g/mol. Its IUPAC name is 1-butyl-3-[2-(2,6-difluorophenyl)ethyl]-2-methylguanidine.

Molecular Properties

Compound Name1-butyl-3-[2-(2,6-difluorophenyl)ethyl]-2-methylguanidine
PubChem CID111151144
Molecular FormulaC14H21F2N3
Molecular Weight269.34 g/mol
Exact Mass269.17
IUPAC Name1-butyl-3-[2-(2,6-difluorophenyl)ethyl]-2-methylguanidine
SMILESCCCCN/C(=N\C)NCCc1c(F)cccc1F
InChIInChI=1S/C14H21F2N3/c1-3-4-9-18-14(17-2)19-10-8-11-12(15)6-5-7-13(11)16/h5-7H,3-4,8-10H2,1-2H3,(H2,17,18,19)
InChIKeyIDGZBZFLOMMKCV-UHFFFAOYSA-N
XLogP2.47
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.34
LogP ≤ 52.47
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-(2,6-difluorophenyl)ethyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine;hydroiodide
CID 111000978
1-[2-(2,6-difluorophenyl)ethyl]-3-[2-[di(propan-2-yl)amino]ethyl]-2-methylguanidine
CID 111247231
1-butan-2-yl-3-[2-(2,6-difluorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 110943827
tert-butyl N-[2-[[N-[2-(2,6-difluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111885554
1-[2-(2,6-difluorophenyl)ethyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine
CID 111941271
1-[2-(2,6-difluorophenyl)ethyl]-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine
CID 111614160
1-[(2-fluorophenyl)methyl]-2-methyl-3-pentylguanidine
CID 111128251
1-[2-(2,6-difluorophenyl)ethyl]-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111532980
1-[2-(4-fluorophenyl)ethyl]-2-methyl-3-pentylguanidine
CID 111128237
1-[2-(2,6-difluorophenyl)ethyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methylguanidine
CID 111699895
1-butyl-3-[2-(3-chlorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111149807
1-[2-(5-bromo-2-fluorophenyl)ethyl]-3-butyl-2-methylguanidine;hydroiodide
CID 111152277

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-[2-(2,6-difluorophenyl)ethyl]-2-methylguanidine?
The IUPAC name of 1-butyl-3-[2-(2,6-difluorophenyl)ethyl]-2-methylguanidine (CID 111151144) is 1-butyl-3-[2-(2,6-difluorophenyl)ethyl]-2-methylguanidine.
What is the SMILES notation for 1-butyl-3-[2-(2,6-difluorophenyl)ethyl]-2-methylguanidine?
The canonical SMILES for 1-butyl-3-[2-(2,6-difluorophenyl)ethyl]-2-methylguanidine is CCCCN/C(=N\C)NCCc1c(F)cccc1F.
What is the InChIKey of 1-butyl-3-[2-(2,6-difluorophenyl)ethyl]-2-methylguanidine?
The InChIKey is IDGZBZFLOMMKCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21F2N3/c1-3-4-9-18-14(17-2)19-10-8-11-12(15)6-5-7-13(11)16/h5-7H,3-4,8-10H2,1-2H3,(H2,17,18,19).
What are the key properties of 1-butyl-3-[2-(2,6-difluorophenyl)ethyl]-2-methylguanidine?
1-butyl-3-[2-(2,6-difluorophenyl)ethyl]-2-methylguanidine has a molecular weight of 269.34 g/mol, XLogP of 2.47, 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-(2,6-difluorophenyl)ethyl]-2-methylguanidine is sourced from PubChem (CID 111151144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).