1-[2-(2-fluorophenyl)ethyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine;hydroiodide

C15H25FIN3 — CID 111002258

IUPAC1-[2-(2-fluorophenyl)ethyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine;hydroiodide
SMILESC/N=C(/NCCc1ccccc1F)NC(C)C(C)C.I
InChIInChI=1S/C15H24FN3.HI/c1-11(2)12(3)19-15(17-4)18-10-9-13-7-5-6-8-14(13)16;/h5-8,11-12H,9-10H2,1-4H3,(H2,17,18,19);1H
InChIKeyYFSGBSKVKDMWDX-UHFFFAOYSA-N
MW393.29 g/mol
LogP3.20
Rot. Bonds5

About 1-[2-(2-fluorophenyl)ethyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine;hydroiodide

1-[2-(2-fluorophenyl)ethyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine;hydroiodide (PubChem CID 111002258) has the molecular formula C15H25FIN3 and a molecular weight of 393.29 g/mol. Its IUPAC name is 1-[2-(2-fluorophenyl)ethyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(2-fluorophenyl)ethyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine;hydroiodide
PubChem CID111002258
Molecular FormulaC15H25FIN3
Molecular Weight393.29 g/mol
Exact Mass393.11
IUPAC Name1-[2-(2-fluorophenyl)ethyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine;hydroiodide
SMILESC/N=C(/NCCc1ccccc1F)NC(C)C(C)C.I
InChIInChI=1S/C15H24FN3.HI/c1-11(2)12(3)19-15(17-4)18-10-9-13-7-5-6-8-14(13)16;/h5-8,11-12H,9-10H2,1-4H3,(H2,17,18,19);1H
InChIKeyYFSGBSKVKDMWDX-UHFFFAOYSA-N
XLogP3.20
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.29
LogP ≤ 53.20
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'}, {'alert_name': 'iodine', '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-fluorophenyl)ethyl]-2,3-dimethylguanidine
CID 110914261
2-methyl-1-(3-methylbutan-2-yl)-3-(2-phenylethyl)guanidine;hydroiodide
CID 111001612
1-[2-(2-fluorophenyl)ethyl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine
CID 111266097
1-[5-(diethylamino)pentan-2-yl]-3-[2-(2-fluorophenyl)ethyl]-2-methylguanidine
CID 110999507
1-[3-(dimethylamino)propyl]-3-[2-(2-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111361404
1-[2-(2-fluorophenyl)ethyl]-2-methyl-3-prop-2-ynylguanidine;hydroiodide
CID 111361182
1-[2-(2-fluorophenyl)ethyl]-2-methyl-3-(3-methylsulfanylpropyl)guanidine
CID 111785925
1-(2-butoxyethyl)-3-[2-(2-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111361650
N-[3-[[N-[2-(2-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]propyl]benzamide;hydroiodide
CID 111362894
1-[2-(2-fluorophenyl)ethyl]-3-(2-methoxy-2-phenylethyl)-2-methylguanidine;hydroiodide
CID 111362250
1-[2-(2-fluorophenyl)ethyl]-2-methyl-3-[2-(3-methylbutoxy)ethyl]guanidine
CID 111362701

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-fluorophenyl)ethyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine;hydroiodide?
The IUPAC name of 1-[2-(2-fluorophenyl)ethyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine;hydroiodide (CID 111002258) is 1-[2-(2-fluorophenyl)ethyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(2-fluorophenyl)ethyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine;hydroiodide?
The canonical SMILES for 1-[2-(2-fluorophenyl)ethyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine;hydroiodide is C/N=C(/NCCc1ccccc1F)NC(C)C(C)C.I.
What is the InChIKey of 1-[2-(2-fluorophenyl)ethyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine;hydroiodide?
The InChIKey is YFSGBSKVKDMWDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24FN3.HI/c1-11(2)12(3)19-15(17-4)18-10-9-13-7-5-6-8-14(13)16;/h5-8,11-12H,9-10H2,1-4H3,(H2,17,18,19);1H.
What are the key properties of 1-[2-(2-fluorophenyl)ethyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine;hydroiodide?
1-[2-(2-fluorophenyl)ethyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine;hydroiodide has a molecular weight of 393.29 g/mol, XLogP of 3.20, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-fluorophenyl)ethyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine;hydroiodide is sourced from PubChem (CID 111002258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).