1-[(2,5-difluorophenyl)methyl]-2-methyl-3-(3-methylbutyl)guanidine

C14H21F2N3 — CID 111548269

IUPAC1-[(2,5-difluorophenyl)methyl]-2-methyl-3-(3-methylbutyl)guanidine
SMILESC/N=C(\NCCC(C)C)NCc1cc(F)ccc1F
InChIInChI=1S/C14H21F2N3/c1-10(2)6-7-18-14(17-3)19-9-11-8-12(15)4-5-13(11)16/h4-5,8,10H,6-7,9H2,1-3H3,(H2,17,18,19)
InChIKeyDIIYSZNTJKEJJG-UHFFFAOYSA-N
MW269.34 g/mol
LogP2.68
Rot. Bonds5

About 1-[(2,5-difluorophenyl)methyl]-2-methyl-3-(3-methylbutyl)guanidine

1-[(2,5-difluorophenyl)methyl]-2-methyl-3-(3-methylbutyl)guanidine (PubChem CID 111548269) has the molecular formula C14H21F2N3 and a molecular weight of 269.34 g/mol. Its IUPAC name is 1-[(2,5-difluorophenyl)methyl]-2-methyl-3-(3-methylbutyl)guanidine.

Molecular Properties

Compound Name1-[(2,5-difluorophenyl)methyl]-2-methyl-3-(3-methylbutyl)guanidine
PubChem CID111548269
Molecular FormulaC14H21F2N3
Molecular Weight269.34 g/mol
Exact Mass269.17
IUPAC Name1-[(2,5-difluorophenyl)methyl]-2-methyl-3-(3-methylbutyl)guanidine
SMILESC/N=C(\NCCC(C)C)NCc1cc(F)ccc1F
InChIInChI=1S/C14H21F2N3/c1-10(2)6-7-18-14(17-3)19-9-11-8-12(15)4-5-13(11)16/h4-5,8,10H,6-7,9H2,1-3H3,(H2,17,18,19)
InChIKeyDIIYSZNTJKEJJG-UHFFFAOYSA-N
XLogP2.68
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.34
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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-[(2,5-difluorophenyl)methyl]-2-methyl-3-[2-(3-methylbutoxy)ethyl]guanidine
CID 111902045
N-[2-[[N-[(2,5-difluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-2-methylpropanamide;hydroiodide
CID 111901474
3-[[N-[(2,5-difluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-propan-2-ylpropanamide;hydroiodide
CID 111902342
1-[(2,5-difluorophenyl)methyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111782897
1-[(2,5-difluorophenyl)methyl]-3-(2-ethylsulfonylethyl)-2-methylguanidine
CID 111902871
1-[(2,5-difluorophenyl)methyl]-2-methyl-3-(2-phenylethyl)guanidine
CID 111780718
1-[(2,5-difluorophenyl)methyl]-2-methyl-3-(2-methylsulfonylethyl)guanidine;hydroiodide
CID 111903148
N-[2-[[N-[(2,5-difluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide
CID 111902137
1-[(5-cyano-2-fluorophenyl)methyl]-2-methyl-3-(4-methylpentyl)guanidine
CID 111521609
1-[(2,5-difluorophenyl)methyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine
CID 111785895
1-[(2,5-difluorophenyl)methyl]-2-methyl-3-(2-phenylpropyl)guanidine;hydroiodide
CID 111785338
1-[(2-fluorophenyl)methyl]-2-methyl-3-(4-methylpentyl)guanidine
CID 111266057

Frequently Asked Questions

What is the IUPAC name of 1-[(2,5-difluorophenyl)methyl]-2-methyl-3-(3-methylbutyl)guanidine?
The IUPAC name of 1-[(2,5-difluorophenyl)methyl]-2-methyl-3-(3-methylbutyl)guanidine (CID 111548269) is 1-[(2,5-difluorophenyl)methyl]-2-methyl-3-(3-methylbutyl)guanidine.
What is the SMILES notation for 1-[(2,5-difluorophenyl)methyl]-2-methyl-3-(3-methylbutyl)guanidine?
The canonical SMILES for 1-[(2,5-difluorophenyl)methyl]-2-methyl-3-(3-methylbutyl)guanidine is C/N=C(\NCCC(C)C)NCc1cc(F)ccc1F.
What is the InChIKey of 1-[(2,5-difluorophenyl)methyl]-2-methyl-3-(3-methylbutyl)guanidine?
The InChIKey is DIIYSZNTJKEJJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21F2N3/c1-10(2)6-7-18-14(17-3)19-9-11-8-12(15)4-5-13(11)16/h4-5,8,10H,6-7,9H2,1-3H3,(H2,17,18,19).
What are the key properties of 1-[(2,5-difluorophenyl)methyl]-2-methyl-3-(3-methylbutyl)guanidine?
1-[(2,5-difluorophenyl)methyl]-2-methyl-3-(3-methylbutyl)guanidine has a molecular weight of 269.34 g/mol, XLogP of 2.68, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,5-difluorophenyl)methyl]-2-methyl-3-(3-methylbutyl)guanidine is sourced from PubChem (CID 111548269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).