2-methyl-1-(3-methylbutyl)-3-(2-phenoxyethyl)guanidine;hydroiodide

C15H26IN3O — CID 110978538

IUPAC2-methyl-1-(3-methylbutyl)-3-(2-phenoxyethyl)guanidine;hydroiodide
SMILESC/N=C(/NCCOc1ccccc1)NCCC(C)C.I
InChIInChI=1S/C15H25N3O.HI/c1-13(2)9-10-17-15(16-3)18-11-12-19-14-7-5-4-6-8-14;/h4-8,13H,9-12H2,1-3H3,(H2,16,17,18);1H
InChIKeyGIMAEYPCFYTBJR-UHFFFAOYSA-N
MW391.30 g/mol
LogP2.89
Rot. Bonds7

About 2-methyl-1-(3-methylbutyl)-3-(2-phenoxyethyl)guanidine;hydroiodide

2-methyl-1-(3-methylbutyl)-3-(2-phenoxyethyl)guanidine;hydroiodide (PubChem CID 110978538) has the molecular formula C15H26IN3O and a molecular weight of 391.30 g/mol. Its IUPAC name is 2-methyl-1-(3-methylbutyl)-3-(2-phenoxyethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-(3-methylbutyl)-3-(2-phenoxyethyl)guanidine;hydroiodide
PubChem CID110978538
Molecular FormulaC15H26IN3O
Molecular Weight391.30 g/mol
Exact Mass391.11
IUPAC Name2-methyl-1-(3-methylbutyl)-3-(2-phenoxyethyl)guanidine;hydroiodide
SMILESC/N=C(/NCCOc1ccccc1)NCCC(C)C.I
InChIInChI=1S/C15H25N3O.HI/c1-13(2)9-10-17-15(16-3)18-11-12-19-14-7-5-4-6-8-14;/h4-8,13H,9-12H2,1-3H3,(H2,16,17,18);1H
InChIKeyGIMAEYPCFYTBJR-UHFFFAOYSA-N
XLogP2.89
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.30
LogP ≤ 52.89
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

2-methyl-1-(3-methylbutyl)-3-(4-phenoxybutyl)guanidine;hydroiodide
CID 110979140
2-methyl-1-(3-methylbutyl)-3-(4-phenoxybutyl)guanidine
CID 110979141
2-methyl-1-(2-methylpropyl)-3-(2-phenoxyethyl)guanidine
CID 111005613
2-methyl-1-(2-phenoxyethyl)-3-(2-pyridin-3-yloxyethyl)guanidine;hydroiodide
CID 111834188
2-methyl-1-(2-phenoxyethyl)-3-(1-phenylethyl)guanidine
CID 75532598
1,2-dimethyl-3-(3-phenoxypropyl)guanidine;hydroiodide
CID 110914105
1-[2-(3-fluorophenoxy)ethyl]-2-methyl-3-[2-(3-methylbutoxy)ethyl]guanidine;hydroiodide
CID 111970875
1-cyclopropyl-2-methyl-3-(2-phenoxyethyl)guanidine;hydroiodide
CID 75532438
1-(2-butoxyethyl)-2-methyl-3-(2-phenoxyethyl)guanidine
CID 111006643
1-[2-(benzenesulfinyl)ethyl]-2-methyl-3-(2-phenoxyethyl)guanidine;hydroiodide
CID 111779924
1-[2-(cyclopropylmethoxy)ethyl]-2-methyl-3-(2-phenoxyethyl)guanidine;hydroiodide
CID 111759864
1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-(2-phenoxyethyl)guanidine;hydroiodide
CID 111005600

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(3-methylbutyl)-3-(2-phenoxyethyl)guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-(3-methylbutyl)-3-(2-phenoxyethyl)guanidine;hydroiodide (CID 110978538) is 2-methyl-1-(3-methylbutyl)-3-(2-phenoxyethyl)guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-(3-methylbutyl)-3-(2-phenoxyethyl)guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-(3-methylbutyl)-3-(2-phenoxyethyl)guanidine;hydroiodide is C/N=C(/NCCOc1ccccc1)NCCC(C)C.I.
What is the InChIKey of 2-methyl-1-(3-methylbutyl)-3-(2-phenoxyethyl)guanidine;hydroiodide?
The InChIKey is GIMAEYPCFYTBJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3O.HI/c1-13(2)9-10-17-15(16-3)18-11-12-19-14-7-5-4-6-8-14;/h4-8,13H,9-12H2,1-3H3,(H2,16,17,18);1H.
What are the key properties of 2-methyl-1-(3-methylbutyl)-3-(2-phenoxyethyl)guanidine;hydroiodide?
2-methyl-1-(3-methylbutyl)-3-(2-phenoxyethyl)guanidine;hydroiodide has a molecular weight of 391.30 g/mol, XLogP of 2.89, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(3-methylbutyl)-3-(2-phenoxyethyl)guanidine;hydroiodide is sourced from PubChem (CID 110978538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).