1,2-dimethyl-3-(3-phenoxypropyl)guanidine;hydroiodide

C12H20IN3O — CID 110914105

IUPAC1,2-dimethyl-3-(3-phenoxypropyl)guanidine;hydroiodide
SMILESC/N=C(\NC)NCCCOc1ccccc1.I
InChIInChI=1S/C12H19N3O.HI/c1-13-12(14-2)15-9-6-10-16-11-7-4-3-5-8-11;/h3-5,7-8H,6,9-10H2,1-2H3,(H2,13,14,15);1H
InChIKeyUMNDTNCAKANLHN-UHFFFAOYSA-N
MW349.22 g/mol
LogP1.87
Rot. Bonds5

About 1,2-dimethyl-3-(3-phenoxypropyl)guanidine;hydroiodide

1,2-dimethyl-3-(3-phenoxypropyl)guanidine;hydroiodide (PubChem CID 110914105) has the molecular formula C12H20IN3O and a molecular weight of 349.22 g/mol. Its IUPAC name is 1,2-dimethyl-3-(3-phenoxypropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1,2-dimethyl-3-(3-phenoxypropyl)guanidine;hydroiodide
PubChem CID110914105
Molecular FormulaC12H20IN3O
Molecular Weight349.22 g/mol
Exact Mass349.07
IUPAC Name1,2-dimethyl-3-(3-phenoxypropyl)guanidine;hydroiodide
SMILESC/N=C(\NC)NCCCOc1ccccc1.I
InChIInChI=1S/C12H19N3O.HI/c1-13-12(14-2)15-9-6-10-16-11-7-4-3-5-8-11;/h3-5,7-8H,6,9-10H2,1-2H3,(H2,13,14,15);1H
InChIKeyUMNDTNCAKANLHN-UHFFFAOYSA-N
XLogP1.87
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.22
LogP ≤ 51.87
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-methylsulfanylpropyl)-3-(3-phenoxypropyl)guanidine
CID 111787651
1,2-dimethyl-3-(2-pyridin-3-yloxyethyl)guanidine;hydroiodide
CID 75494136
2-methyl-1-(3-phenoxypropyl)-3-(4-phenylmethoxybutyl)guanidine;hydroiodide
CID 111417746
1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-(3-phenoxypropyl)guanidine;hydroiodide
CID 111392800
2-methyl-1-(3-methylbutyl)-3-(4-phenoxybutyl)guanidine;hydroiodide
CID 110979140
2-methyl-1-(2-phenoxyethyl)-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide
CID 111004904
2-methyl-1-(3-methylbutyl)-3-(2-phenoxyethyl)guanidine;hydroiodide
CID 110978538
2-methyl-1-(3-methylsulfonylpropyl)-3-(2-phenoxyethyl)guanidine
CID 111006033
1-cyclopropyl-2-methyl-3-(2-phenoxyethyl)guanidine;hydroiodide
CID 75532438
1-(2-butoxyethyl)-2-methyl-3-(2-phenoxyethyl)guanidine
CID 111006643
2-methyl-1-(2-phenoxyethyl)-3-(2-pyridin-3-yloxyethyl)guanidine;hydroiodide
CID 111834188
2-methyl-1-(3-methylbutyl)-3-(4-phenoxybutyl)guanidine
CID 110979141

Frequently Asked Questions

What is the IUPAC name of 1,2-dimethyl-3-(3-phenoxypropyl)guanidine;hydroiodide?
The IUPAC name of 1,2-dimethyl-3-(3-phenoxypropyl)guanidine;hydroiodide (CID 110914105) is 1,2-dimethyl-3-(3-phenoxypropyl)guanidine;hydroiodide.
What is the SMILES notation for 1,2-dimethyl-3-(3-phenoxypropyl)guanidine;hydroiodide?
The canonical SMILES for 1,2-dimethyl-3-(3-phenoxypropyl)guanidine;hydroiodide is C/N=C(\NC)NCCCOc1ccccc1.I.
What is the InChIKey of 1,2-dimethyl-3-(3-phenoxypropyl)guanidine;hydroiodide?
The InChIKey is UMNDTNCAKANLHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O.HI/c1-13-12(14-2)15-9-6-10-16-11-7-4-3-5-8-11;/h3-5,7-8H,6,9-10H2,1-2H3,(H2,13,14,15);1H.
What are the key properties of 1,2-dimethyl-3-(3-phenoxypropyl)guanidine;hydroiodide?
1,2-dimethyl-3-(3-phenoxypropyl)guanidine;hydroiodide has a molecular weight of 349.22 g/mol, XLogP of 1.87, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dimethyl-3-(3-phenoxypropyl)guanidine;hydroiodide is sourced from PubChem (CID 110914105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).