1,1,3,3-tetramethyl-2-[2-(2-methylphenoxy)butyl]guanidine;hydroiodide

C16H28IN3O — CID 111800317

IUPAC1,1,3,3-tetramethyl-2-[2-(2-methylphenoxy)butyl]guanidine;hydroiodide
SMILESCCC(CN=C(N(C)C)N(C)C)Oc1ccccc1C.I
InChIInChI=1S/C16H27N3O.HI/c1-7-14(12-17-16(18(3)4)19(5)6)20-15-11-9-8-10-13(15)2;/h8-11,14H,7,12H2,1-6H3;1H
InChIKeyIGDVOSJZIYCSKO-UHFFFAOYSA-N
MW405.32 g/mol
LogP3.25
Rot. Bonds5

About 1,1,3,3-tetramethyl-2-[2-(2-methylphenoxy)butyl]guanidine;hydroiodide

1,1,3,3-tetramethyl-2-[2-(2-methylphenoxy)butyl]guanidine;hydroiodide (PubChem CID 111800317) has the molecular formula C16H28IN3O and a molecular weight of 405.32 g/mol. Its IUPAC name is 1,1,3,3-tetramethyl-2-[2-(2-methylphenoxy)butyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1,1,3,3-tetramethyl-2-[2-(2-methylphenoxy)butyl]guanidine;hydroiodide
PubChem CID111800317
Molecular FormulaC16H28IN3O
Molecular Weight405.32 g/mol
Exact Mass405.13
IUPAC Name1,1,3,3-tetramethyl-2-[2-(2-methylphenoxy)butyl]guanidine;hydroiodide
SMILESCCC(CN=C(N(C)C)N(C)C)Oc1ccccc1C.I
InChIInChI=1S/C16H27N3O.HI/c1-7-14(12-17-16(18(3)4)19(5)6)20-15-11-9-8-10-13(15)2;/h8-11,14H,7,12H2,1-6H3;1H
InChIKeyIGDVOSJZIYCSKO-UHFFFAOYSA-N
XLogP3.25
TPSA28.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.32
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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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Frequently Asked Questions

What is the IUPAC name of 1,1,3,3-tetramethyl-2-[2-(2-methylphenoxy)butyl]guanidine;hydroiodide?
The IUPAC name of 1,1,3,3-tetramethyl-2-[2-(2-methylphenoxy)butyl]guanidine;hydroiodide (CID 111800317) is 1,1,3,3-tetramethyl-2-[2-(2-methylphenoxy)butyl]guanidine;hydroiodide.
What is the SMILES notation for 1,1,3,3-tetramethyl-2-[2-(2-methylphenoxy)butyl]guanidine;hydroiodide?
The canonical SMILES for 1,1,3,3-tetramethyl-2-[2-(2-methylphenoxy)butyl]guanidine;hydroiodide is CCC(CN=C(N(C)C)N(C)C)Oc1ccccc1C.I.
What is the InChIKey of 1,1,3,3-tetramethyl-2-[2-(2-methylphenoxy)butyl]guanidine;hydroiodide?
The InChIKey is IGDVOSJZIYCSKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O.HI/c1-7-14(12-17-16(18(3)4)19(5)6)20-15-11-9-8-10-13(15)2;/h8-11,14H,7,12H2,1-6H3;1H.
What are the key properties of 1,1,3,3-tetramethyl-2-[2-(2-methylphenoxy)butyl]guanidine;hydroiodide?
1,1,3,3-tetramethyl-2-[2-(2-methylphenoxy)butyl]guanidine;hydroiodide has a molecular weight of 405.32 g/mol, XLogP of 3.25, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,3,3-tetramethyl-2-[2-(2-methylphenoxy)butyl]guanidine;hydroiodide is sourced from PubChem (CID 111800317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).