1-[2-(2,6-dichlorophenyl)ethyl]-2-propylguanidine;hydroiodide

C12H18Cl2IN3 — CID 111078654

IUPAC1-[2-(2,6-dichlorophenyl)ethyl]-2-propylguanidine;hydroiodide
SMILESCCC/N=C(\N)NCCc1c(Cl)cccc1Cl.I
InChIInChI=1S/C12H17Cl2N3.HI/c1-2-7-16-12(15)17-8-6-9-10(13)4-3-5-11(9)14;/h3-5H,2,6-8H2,1H3,(H3,15,16,17);1H
InChIKeyDORFRSDQUMGTPF-UHFFFAOYSA-N
MW402.11 g/mol
LogP3.47
Rot. Bonds5

About 1-[2-(2,6-dichlorophenyl)ethyl]-2-propylguanidine;hydroiodide

1-[2-(2,6-dichlorophenyl)ethyl]-2-propylguanidine;hydroiodide (PubChem CID 111078654) has the molecular formula C12H18Cl2IN3 and a molecular weight of 402.11 g/mol. Its IUPAC name is 1-[2-(2,6-dichlorophenyl)ethyl]-2-propylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(2,6-dichlorophenyl)ethyl]-2-propylguanidine;hydroiodide
PubChem CID111078654
Molecular FormulaC12H18Cl2IN3
Molecular Weight402.11 g/mol
Exact Mass400.99
IUPAC Name1-[2-(2,6-dichlorophenyl)ethyl]-2-propylguanidine;hydroiodide
SMILESCCC/N=C(\N)NCCc1c(Cl)cccc1Cl.I
InChIInChI=1S/C12H17Cl2N3.HI/c1-2-7-16-12(15)17-8-6-9-10(13)4-3-5-11(9)14;/h3-5H,2,6-8H2,1H3,(H3,15,16,17);1H
InChIKeyDORFRSDQUMGTPF-UHFFFAOYSA-N
XLogP3.47
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.11
LogP ≤ 53.47
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-[2-(4-chlorophenyl)ethyl]-2-propylguanidine
CID 62362687
1-[2-(2-methyl-1H-indol-3-yl)ethyl]-2-propylguanidine;hydroiodide
CID 111095471
2-propyl-1-[2-(2,4,6-trimethoxyphenyl)ethyl]guanidine;hydroiodide
CID 111806555
1-[2-(2,6-difluorophenyl)ethyl]-2-hexylguanidine
CID 111060701
1-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-propylguanidine;hydroiodide
CID 111813793
2-[2-(2,6-dichlorophenyl)ethyl]guanidine;hydroiodide
CID 51131579
1-[2-(7-methyl-1H-indol-3-yl)ethyl]-2-propylguanidine;hydroiodide
CID 111808945
1-[2-(4-methyl-1H-indol-3-yl)ethyl]-2-propylguanidine;hydroiodide
CID 111100810
1-[2-(3,5-dimethylphenyl)ethyl]-2-propylguanidine
CID 111818678
1-(2-phenylsulfanylethyl)-2-propylguanidine;hydroiodide
CID 110911978
1-[2-(4-methylsulfonylphenyl)ethyl]-2-propylguanidine;hydroiodide
CID 111815183
1-[3-[4-(2-chlorophenyl)piperazin-1-yl]propyl]-2-propylguanidine
CID 111082413

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,6-dichlorophenyl)ethyl]-2-propylguanidine;hydroiodide?
The IUPAC name of 1-[2-(2,6-dichlorophenyl)ethyl]-2-propylguanidine;hydroiodide (CID 111078654) is 1-[2-(2,6-dichlorophenyl)ethyl]-2-propylguanidine;hydroiodide.
What is the SMILES notation for 1-[2-(2,6-dichlorophenyl)ethyl]-2-propylguanidine;hydroiodide?
The canonical SMILES for 1-[2-(2,6-dichlorophenyl)ethyl]-2-propylguanidine;hydroiodide is CCC/N=C(\N)NCCc1c(Cl)cccc1Cl.I.
What is the InChIKey of 1-[2-(2,6-dichlorophenyl)ethyl]-2-propylguanidine;hydroiodide?
The InChIKey is DORFRSDQUMGTPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17Cl2N3.HI/c1-2-7-16-12(15)17-8-6-9-10(13)4-3-5-11(9)14;/h3-5H,2,6-8H2,1H3,(H3,15,16,17);1H.
What are the key properties of 1-[2-(2,6-dichlorophenyl)ethyl]-2-propylguanidine;hydroiodide?
1-[2-(2,6-dichlorophenyl)ethyl]-2-propylguanidine;hydroiodide has a molecular weight of 402.11 g/mol, XLogP of 3.47, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,6-dichlorophenyl)ethyl]-2-propylguanidine;hydroiodide is sourced from PubChem (CID 111078654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).