1-[2-(3,5-dimethylphenoxy)ethyl]-2,3-dimethylguanidine;hydroiodide

C13H22IN3O — CID 110917591

IUPAC1-[2-(3,5-dimethylphenoxy)ethyl]-2,3-dimethylguanidine;hydroiodide
SMILESC/N=C(\NC)NCCOc1cc(C)cc(C)c1.I
InChIInChI=1S/C13H21N3O.HI/c1-10-7-11(2)9-12(8-10)17-6-5-16-13(14-3)15-4;/h7-9H,5-6H2,1-4H3,(H2,14,15,16);1H
InChIKeyLRYMKQHYYSEYPJ-UHFFFAOYSA-N
MW363.24 g/mol
LogP2.10
Rot. Bonds4

About 1-[2-(3,5-dimethylphenoxy)ethyl]-2,3-dimethylguanidine;hydroiodide

1-[2-(3,5-dimethylphenoxy)ethyl]-2,3-dimethylguanidine;hydroiodide (PubChem CID 110917591) has the molecular formula C13H22IN3O and a molecular weight of 363.24 g/mol. Its IUPAC name is 1-[2-(3,5-dimethylphenoxy)ethyl]-2,3-dimethylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(3,5-dimethylphenoxy)ethyl]-2,3-dimethylguanidine;hydroiodide
PubChem CID110917591
Molecular FormulaC13H22IN3O
Molecular Weight363.24 g/mol
Exact Mass363.08
IUPAC Name1-[2-(3,5-dimethylphenoxy)ethyl]-2,3-dimethylguanidine;hydroiodide
SMILESC/N=C(\NC)NCCOc1cc(C)cc(C)c1.I
InChIInChI=1S/C13H21N3O.HI/c1-10-7-11(2)9-12(8-10)17-6-5-16-13(14-3)15-4;/h7-9H,5-6H2,1-4H3,(H2,14,15,16);1H
InChIKeyLRYMKQHYYSEYPJ-UHFFFAOYSA-N
XLogP2.10
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.24
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(3,5-dimethylphenoxy)ethyl]-3-(2-methoxyethyl)-2-methylguanidine
CID 110939214
1-[2-(3,5-dimethylphenoxy)ethyl]-2-methyl-3-(2-methylcyclopropyl)guanidine;hydroiodide
CID 111962696
1-[2-(3,4-difluorophenoxy)ethyl]-2,3-dimethylguanidine;hydroiodide
CID 111107606
tert-butyl N-[2-[[N-[2-(3,5-dimethylphenoxy)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate
CID 111883609
1,2-dimethyl-3-(3-phenoxypropyl)guanidine;hydroiodide
CID 110914105
1,2-dimethyl-3-(2-pyridin-3-yloxyethyl)guanidine;hydroiodide
CID 75494136
ethyl 4-[[N-[2-(3,5-dimethylphenoxy)ethyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111327589
1-[[[N-[2-(3,5-dimethylphenoxy)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide
CID 111570464
2-methyl-1-[2-(3-methylphenoxy)ethyl]-3-propan-2-ylguanidine;hydroiodide
CID 111123750
2-methyl-1-[2-(3-methylphenoxy)ethyl]-3-propylguanidine
CID 111227763
3-(3,5-dimethylphenoxy)-N-methylpropan-1-amine
CID 23010528
1-[[[N-[2-(3,5-dimethylphenoxy)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide
CID 111570465

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,5-dimethylphenoxy)ethyl]-2,3-dimethylguanidine;hydroiodide?
The IUPAC name of 1-[2-(3,5-dimethylphenoxy)ethyl]-2,3-dimethylguanidine;hydroiodide (CID 110917591) is 1-[2-(3,5-dimethylphenoxy)ethyl]-2,3-dimethylguanidine;hydroiodide.
What is the SMILES notation for 1-[2-(3,5-dimethylphenoxy)ethyl]-2,3-dimethylguanidine;hydroiodide?
The canonical SMILES for 1-[2-(3,5-dimethylphenoxy)ethyl]-2,3-dimethylguanidine;hydroiodide is C/N=C(\NC)NCCOc1cc(C)cc(C)c1.I.
What is the InChIKey of 1-[2-(3,5-dimethylphenoxy)ethyl]-2,3-dimethylguanidine;hydroiodide?
The InChIKey is LRYMKQHYYSEYPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O.HI/c1-10-7-11(2)9-12(8-10)17-6-5-16-13(14-3)15-4;/h7-9H,5-6H2,1-4H3,(H2,14,15,16);1H.
What are the key properties of 1-[2-(3,5-dimethylphenoxy)ethyl]-2,3-dimethylguanidine;hydroiodide?
1-[2-(3,5-dimethylphenoxy)ethyl]-2,3-dimethylguanidine;hydroiodide has a molecular weight of 363.24 g/mol, XLogP of 2.10, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,5-dimethylphenoxy)ethyl]-2,3-dimethylguanidine;hydroiodide is sourced from PubChem (CID 110917591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).