1-butan-2-yl-3-[2-(2,4-difluorophenyl)ethyl]-2-methylguanidine

C14H21F2N3 — CID 111545419

IUPAC1-butan-2-yl-3-[2-(2,4-difluorophenyl)ethyl]-2-methylguanidine
SMILESCCC(C)N/C(=N\C)NCCc1ccc(F)cc1F
InChIInChI=1S/C14H21F2N3/c1-4-10(2)19-14(17-3)18-8-7-11-5-6-12(15)9-13(11)16/h5-6,9-10H,4,7-8H2,1-3H3,(H2,17,18,19)
InChIKeyOEGRMUUUOYUJPY-UHFFFAOYSA-N
MW269.34 g/mol
LogP2.47
Rot. Bonds5

About 1-butan-2-yl-3-[2-(2,4-difluorophenyl)ethyl]-2-methylguanidine

1-butan-2-yl-3-[2-(2,4-difluorophenyl)ethyl]-2-methylguanidine (PubChem CID 111545419) has the molecular formula C14H21F2N3 and a molecular weight of 269.34 g/mol. Its IUPAC name is 1-butan-2-yl-3-[2-(2,4-difluorophenyl)ethyl]-2-methylguanidine.

Molecular Properties

Compound Name1-butan-2-yl-3-[2-(2,4-difluorophenyl)ethyl]-2-methylguanidine
PubChem CID111545419
Molecular FormulaC14H21F2N3
Molecular Weight269.34 g/mol
Exact Mass269.17
IUPAC Name1-butan-2-yl-3-[2-(2,4-difluorophenyl)ethyl]-2-methylguanidine
SMILESCCC(C)N/C(=N\C)NCCc1ccc(F)cc1F
InChIInChI=1S/C14H21F2N3/c1-4-10(2)19-14(17-3)18-8-7-11-5-6-12(15)9-13(11)16/h5-6,9-10H,4,7-8H2,1-3H3,(H2,17,18,19)
InChIKeyOEGRMUUUOYUJPY-UHFFFAOYSA-N
XLogP2.47
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 ≤ 52.47
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-butan-2-yl-3-[2-(2,4-dimethylphenyl)ethyl]-2-methylguanidine
CID 110946158
1-butan-2-yl-3-[2-(2,6-difluorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 110943827
1-[2-(2,4-difluorophenyl)ethyl]-3-[2-(3-fluorophenyl)ethyl]-2-methylguanidine
CID 111786979
1-[2-(2,4-difluorophenyl)ethyl]-3-[2-(3-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111786978
1-[2-(2,4-difluorophenyl)ethyl]-2-methyl-3-prop-2-enylguanidine;hydroiodide
CID 111548586
1-butan-2-yl-3-[2-(2-ethoxyphenyl)ethyl]-2-methylguanidine
CID 110945584
1-benzyl-3-[2-(2,4-difluorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111546324
1-[2-(2,4-difluorophenyl)ethyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine
CID 111782064
1-[2-(2,4-difluorophenyl)ethyl]-3-[2-(4-methoxyphenoxy)ethyl]-2-methylguanidine;hydroiodide
CID 111787442
N-tert-butyl-2-[[N-[2-(2,4-difluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide
CID 111786642
1-[2-(2-fluorophenyl)ethyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine;hydroiodide
CID 111002258
1-[2-(2-chloro-4-fluorophenyl)ethyl]-2-methyl-3-propylguanidine;hydroiodide
CID 111578068

Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-3-[2-(2,4-difluorophenyl)ethyl]-2-methylguanidine?
The IUPAC name of 1-butan-2-yl-3-[2-(2,4-difluorophenyl)ethyl]-2-methylguanidine (CID 111545419) is 1-butan-2-yl-3-[2-(2,4-difluorophenyl)ethyl]-2-methylguanidine.
What is the SMILES notation for 1-butan-2-yl-3-[2-(2,4-difluorophenyl)ethyl]-2-methylguanidine?
The canonical SMILES for 1-butan-2-yl-3-[2-(2,4-difluorophenyl)ethyl]-2-methylguanidine is CCC(C)N/C(=N\C)NCCc1ccc(F)cc1F.
What is the InChIKey of 1-butan-2-yl-3-[2-(2,4-difluorophenyl)ethyl]-2-methylguanidine?
The InChIKey is OEGRMUUUOYUJPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21F2N3/c1-4-10(2)19-14(17-3)18-8-7-11-5-6-12(15)9-13(11)16/h5-6,9-10H,4,7-8H2,1-3H3,(H2,17,18,19).
What are the key properties of 1-butan-2-yl-3-[2-(2,4-difluorophenyl)ethyl]-2-methylguanidine?
1-butan-2-yl-3-[2-(2,4-difluorophenyl)ethyl]-2-methylguanidine has a molecular weight of 269.34 g/mol, XLogP of 2.47, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-3-[2-(2,4-difluorophenyl)ethyl]-2-methylguanidine is sourced from PubChem (CID 111545419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).