2-[2-(3-tert-butylphenoxy)ethyl]-1,1,3,3-tetramethylguanidine;hydroiodide

C17H30IN3O — CID 111813089

IUPAC2-[2-(3-tert-butylphenoxy)ethyl]-1,1,3,3-tetramethylguanidine;hydroiodide
SMILESCN(C)C(=NCCOc1cccc(C(C)(C)C)c1)N(C)C.I
InChIInChI=1S/C17H29N3O.HI/c1-17(2,3)14-9-8-10-15(13-14)21-12-11-18-16(19(4)5)20(6)7;/h8-10,13H,11-12H2,1-7H3;1H
InChIKeyKKFBNXHBRUWCMS-UHFFFAOYSA-N
MW419.35 g/mol
LogP3.46
Rot. Bonds4

About 2-[2-(3-tert-butylphenoxy)ethyl]-1,1,3,3-tetramethylguanidine;hydroiodide

2-[2-(3-tert-butylphenoxy)ethyl]-1,1,3,3-tetramethylguanidine;hydroiodide (PubChem CID 111813089) has the molecular formula C17H30IN3O and a molecular weight of 419.35 g/mol. Its IUPAC name is 2-[2-(3-tert-butylphenoxy)ethyl]-1,1,3,3-tetramethylguanidine;hydroiodide.

Molecular Properties

Compound Name2-[2-(3-tert-butylphenoxy)ethyl]-1,1,3,3-tetramethylguanidine;hydroiodide
PubChem CID111813089
Molecular FormulaC17H30IN3O
Molecular Weight419.35 g/mol
Exact Mass419.14
IUPAC Name2-[2-(3-tert-butylphenoxy)ethyl]-1,1,3,3-tetramethylguanidine;hydroiodide
SMILESCN(C)C(=NCCOc1cccc(C(C)(C)C)c1)N(C)C.I
InChIInChI=1S/C17H29N3O.HI/c1-17(2,3)14-9-8-10-15(13-14)21-12-11-18-16(19(4)5)20(6)7;/h8-10,13H,11-12H2,1-7H3;1H
InChIKeyKKFBNXHBRUWCMS-UHFFFAOYSA-N
XLogP3.46
TPSA28.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.35
LogP ≤ 53.46
H-Bond Donors ≤ 50
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-[2-(3-tert-butylphenoxy)ethyl]-1-propan-2-ylguanidine;hydroiodide
CID 111813077
2-[2-(3,4-difluorophenoxy)ethyl]-1,1,3,3-tetramethylguanidine;hydroiodide
CID 111806165
3-(3-tert-butylphenoxy)-N,N-dimethylpropan-1-amine
CID 2994010
1,1,3,3-tetramethyl-2-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide
CID 111026858
3-(3-tert-butylphenoxy)-N'-hydroxypropanimidamide
CID 43169674
4-(3-tert-butylphenoxy)-2-methylbutan-2-ol
CID 79359889
3-(3-tert-butylphenoxy)propanimidamide
CID 43351835
1-[2-(3-tert-butylphenoxy)ethyl]-2-propylguanidine;hydroiodide
CID 111813091
2-(3-tert-butylphenoxy)-N,N-diethylethanamine
CID 20619676
tert-butyl 3-(3-tert-butylphenoxy)propanoate
CID 116659158
1-(3-tert-butylphenoxy)-4-methylpentan-3-one
CID 39351110
3-[2-(3-tert-butylphenoxy)ethoxy]aniline
CID 39386100

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-tert-butylphenoxy)ethyl]-1,1,3,3-tetramethylguanidine;hydroiodide?
The IUPAC name of 2-[2-(3-tert-butylphenoxy)ethyl]-1,1,3,3-tetramethylguanidine;hydroiodide (CID 111813089) is 2-[2-(3-tert-butylphenoxy)ethyl]-1,1,3,3-tetramethylguanidine;hydroiodide.
What is the SMILES notation for 2-[2-(3-tert-butylphenoxy)ethyl]-1,1,3,3-tetramethylguanidine;hydroiodide?
The canonical SMILES for 2-[2-(3-tert-butylphenoxy)ethyl]-1,1,3,3-tetramethylguanidine;hydroiodide is CN(C)C(=NCCOc1cccc(C(C)(C)C)c1)N(C)C.I.
What is the InChIKey of 2-[2-(3-tert-butylphenoxy)ethyl]-1,1,3,3-tetramethylguanidine;hydroiodide?
The InChIKey is KKFBNXHBRUWCMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N3O.HI/c1-17(2,3)14-9-8-10-15(13-14)21-12-11-18-16(19(4)5)20(6)7;/h8-10,13H,11-12H2,1-7H3;1H.
What are the key properties of 2-[2-(3-tert-butylphenoxy)ethyl]-1,1,3,3-tetramethylguanidine;hydroiodide?
2-[2-(3-tert-butylphenoxy)ethyl]-1,1,3,3-tetramethylguanidine;hydroiodide has a molecular weight of 419.35 g/mol, XLogP of 3.46, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-tert-butylphenoxy)ethyl]-1,1,3,3-tetramethylguanidine;hydroiodide is sourced from PubChem (CID 111813089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).