1-[(3-chloro-4-fluorophenyl)methyl]-2-methyl-3-(2-methylpropyl)guanidine;hydroiodide

C13H20ClFIN3 — CID 111179792

IUPAC1-[(3-chloro-4-fluorophenyl)methyl]-2-methyl-3-(2-methylpropyl)guanidine;hydroiodide
SMILESC/N=C(/NCc1ccc(F)c(Cl)c1)NCC(C)C.I
InChIInChI=1S/C13H19ClFN3.HI/c1-9(2)7-17-13(16-3)18-8-10-4-5-12(15)11(14)6-10;/h4-6,9H,7-8H2,1-3H3,(H2,16,17,18);1H
InChIKeyIBYLYNOZDNJEQM-UHFFFAOYSA-N
MW399.68 g/mol
LogP3.42
Rot. Bonds4

About 1-[(3-chloro-4-fluorophenyl)methyl]-2-methyl-3-(2-methylpropyl)guanidine;hydroiodide

1-[(3-chloro-4-fluorophenyl)methyl]-2-methyl-3-(2-methylpropyl)guanidine;hydroiodide (PubChem CID 111179792) has the molecular formula C13H20ClFIN3 and a molecular weight of 399.68 g/mol. Its IUPAC name is 1-[(3-chloro-4-fluorophenyl)methyl]-2-methyl-3-(2-methylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[(3-chloro-4-fluorophenyl)methyl]-2-methyl-3-(2-methylpropyl)guanidine;hydroiodide
PubChem CID111179792
Molecular FormulaC13H20ClFIN3
Molecular Weight399.68 g/mol
Exact Mass399.04
IUPAC Name1-[(3-chloro-4-fluorophenyl)methyl]-2-methyl-3-(2-methylpropyl)guanidine;hydroiodide
SMILESC/N=C(/NCc1ccc(F)c(Cl)c1)NCC(C)C.I
InChIInChI=1S/C13H19ClFN3.HI/c1-9(2)7-17-13(16-3)18-8-10-4-5-12(15)11(14)6-10;/h4-6,9H,7-8H2,1-3H3,(H2,16,17,18);1H
InChIKeyIBYLYNOZDNJEQM-UHFFFAOYSA-N
XLogP3.42
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.68
LogP ≤ 53.42
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-[(3-fluoro-4-methoxyphenyl)methyl]-2-methyl-3-(2-methylpropyl)guanidine
CID 111179473
1-[(3-chloro-4-fluorophenyl)methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109474106
1-[(3-chloro-4-fluorophenyl)methyl]-2-methyl-3-pentylguanidine;hydroiodide
CID 111129552
1-[(3-chloro-4-fluorophenyl)methyl]-2-methyl-3-prop-2-enylguanidine
CID 110983164
2-[(3-chloro-4-fluorophenyl)methyl]-1-ethyl-3-(2-methylpropyl)guanidine;hydroiodide
CID 111180586
1-[2-(diethylamino)propyl]-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111853761
1-[(3-chloro-4-fluorophenyl)methyl]-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide
CID 111009092
1-[(3-chloro-4-fluorophenyl)methyl]-2-methyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine
CID 111283893
1-[(3-chloro-4-fluorophenyl)methyl]-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
CID 111524887
1-[(3-chloro-4-fluorophenyl)methyl]-3-[5-(diethylamino)pentan-2-yl]-2-methylguanidine;hydroiodide
CID 111000154
1-[(3-chloro-4-fluorophenyl)methyl]-2-methyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
CID 111934588
1-[(3-chloro-4-fluorophenyl)methyl]-3-cyclohexyl-2-methylguanidine
CID 110959339

Frequently Asked Questions

What is the IUPAC name of 1-[(3-chloro-4-fluorophenyl)methyl]-2-methyl-3-(2-methylpropyl)guanidine;hydroiodide?
The IUPAC name of 1-[(3-chloro-4-fluorophenyl)methyl]-2-methyl-3-(2-methylpropyl)guanidine;hydroiodide (CID 111179792) is 1-[(3-chloro-4-fluorophenyl)methyl]-2-methyl-3-(2-methylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[(3-chloro-4-fluorophenyl)methyl]-2-methyl-3-(2-methylpropyl)guanidine;hydroiodide?
The canonical SMILES for 1-[(3-chloro-4-fluorophenyl)methyl]-2-methyl-3-(2-methylpropyl)guanidine;hydroiodide is C/N=C(/NCc1ccc(F)c(Cl)c1)NCC(C)C.I.
What is the InChIKey of 1-[(3-chloro-4-fluorophenyl)methyl]-2-methyl-3-(2-methylpropyl)guanidine;hydroiodide?
The InChIKey is IBYLYNOZDNJEQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClFN3.HI/c1-9(2)7-17-13(16-3)18-8-10-4-5-12(15)11(14)6-10;/h4-6,9H,7-8H2,1-3H3,(H2,16,17,18);1H.
What are the key properties of 1-[(3-chloro-4-fluorophenyl)methyl]-2-methyl-3-(2-methylpropyl)guanidine;hydroiodide?
1-[(3-chloro-4-fluorophenyl)methyl]-2-methyl-3-(2-methylpropyl)guanidine;hydroiodide has a molecular weight of 399.68 g/mol, XLogP of 3.42, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chloro-4-fluorophenyl)methyl]-2-methyl-3-(2-methylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111179792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).