1-[2-(2-chloro-4-fluorophenyl)ethyl]-2-methyl-3-propylguanidine;hydroiodide

C13H20ClFIN3 — CID 111578068

IUPAC1-[2-(2-chloro-4-fluorophenyl)ethyl]-2-methyl-3-propylguanidine;hydroiodide
SMILESCCCN/C(=N\C)NCCc1ccc(F)cc1Cl.I
InChIInChI=1S/C13H19ClFN3.HI/c1-3-7-17-13(16-2)18-8-6-10-4-5-11(15)9-12(10)14;/h4-5,9H,3,6-8H2,1-2H3,(H2,16,17,18);1H
InChIKeyJFOPYKDFAKCKMH-UHFFFAOYSA-N
MW399.68 g/mol
LogP3.21
Rot. Bonds5

About 1-[2-(2-chloro-4-fluorophenyl)ethyl]-2-methyl-3-propylguanidine;hydroiodide

1-[2-(2-chloro-4-fluorophenyl)ethyl]-2-methyl-3-propylguanidine;hydroiodide (PubChem CID 111578068) has the molecular formula C13H20ClFIN3 and a molecular weight of 399.68 g/mol. Its IUPAC name is 1-[2-(2-chloro-4-fluorophenyl)ethyl]-2-methyl-3-propylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(2-chloro-4-fluorophenyl)ethyl]-2-methyl-3-propylguanidine;hydroiodide
PubChem CID111578068
Molecular FormulaC13H20ClFIN3
Molecular Weight399.68 g/mol
Exact Mass399.04
IUPAC Name1-[2-(2-chloro-4-fluorophenyl)ethyl]-2-methyl-3-propylguanidine;hydroiodide
SMILESCCCN/C(=N\C)NCCc1ccc(F)cc1Cl.I
InChIInChI=1S/C13H19ClFN3.HI/c1-3-7-17-13(16-2)18-8-6-10-4-5-11(15)9-12(10)14;/h4-5,9H,3,6-8H2,1-2H3,(H2,16,17,18);1H
InChIKeyJFOPYKDFAKCKMH-UHFFFAOYSA-N
XLogP3.21
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.68
LogP ≤ 53.21
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-chloro-4-fluorophenyl)ethyl]-3-(2-ethoxyethyl)-2-methylguanidine;hydroiodide
CID 111578093
1-[2-(2-chloro-4-fluorophenyl)ethyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylguanidine
CID 111578027
1-[2-(2-chloro-4-fluorophenyl)ethyl]-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111578000
1-[2-(2,5-difluorophenyl)ethyl]-2-methyl-3-pentylguanidine
CID 111965479
1-[(4-bromo-2-chlorophenyl)methyl]-2-methyl-3-propylguanidine
CID 111228387
1-[2-(2-chloro-4-fluorophenyl)ethyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine
CID 111827697
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-[2-(2-chlorophenyl)ethyl]-3-[(3-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111876778
1-[2-(2-chloro-4-fluorophenyl)ethyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 111578030
1-[2-(2,5-difluorophenyl)ethyl]-2,3-dimethylguanidine;hydroiodide
CID 111573047
1-[2-(2,4-difluorophenoxy)ethyl]-2-methyl-3-propylguanidine
CID 111782778

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-chloro-4-fluorophenyl)ethyl]-2-methyl-3-propylguanidine;hydroiodide?
The IUPAC name of 1-[2-(2-chloro-4-fluorophenyl)ethyl]-2-methyl-3-propylguanidine;hydroiodide (CID 111578068) is 1-[2-(2-chloro-4-fluorophenyl)ethyl]-2-methyl-3-propylguanidine;hydroiodide.
What is the SMILES notation for 1-[2-(2-chloro-4-fluorophenyl)ethyl]-2-methyl-3-propylguanidine;hydroiodide?
The canonical SMILES for 1-[2-(2-chloro-4-fluorophenyl)ethyl]-2-methyl-3-propylguanidine;hydroiodide is CCCN/C(=N\C)NCCc1ccc(F)cc1Cl.I.
What is the InChIKey of 1-[2-(2-chloro-4-fluorophenyl)ethyl]-2-methyl-3-propylguanidine;hydroiodide?
The InChIKey is JFOPYKDFAKCKMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClFN3.HI/c1-3-7-17-13(16-2)18-8-6-10-4-5-11(15)9-12(10)14;/h4-5,9H,3,6-8H2,1-2H3,(H2,16,17,18);1H.
What are the key properties of 1-[2-(2-chloro-4-fluorophenyl)ethyl]-2-methyl-3-propylguanidine;hydroiodide?
1-[2-(2-chloro-4-fluorophenyl)ethyl]-2-methyl-3-propylguanidine;hydroiodide has a molecular weight of 399.68 g/mol, XLogP of 3.21, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-chloro-4-fluorophenyl)ethyl]-2-methyl-3-propylguanidine;hydroiodide is sourced from PubChem (CID 111578068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).