2-[2-(3-tert-butylphenoxy)ethyl]-1-propan-2-ylguanidine;hydroiodide

C16H28IN3O — CID 111813077

IUPAC2-[2-(3-tert-butylphenoxy)ethyl]-1-propan-2-ylguanidine;hydroiodide
SMILESCC(C)N/C(N)=N/CCOc1cccc(C(C)(C)C)c1.I
InChIInChI=1S/C16H27N3O.HI/c1-12(2)19-15(17)18-9-10-20-14-8-6-7-13(11-14)16(3,4)5;/h6-8,11-12H,9-10H2,1-5H3,(H3,17,18,19);1H
InChIKeyNHQOSDJUXFNTKM-UHFFFAOYSA-N
MW405.32 g/mol
LogP3.29
Rot. Bonds5

About 2-[2-(3-tert-butylphenoxy)ethyl]-1-propan-2-ylguanidine;hydroiodide

2-[2-(3-tert-butylphenoxy)ethyl]-1-propan-2-ylguanidine;hydroiodide (PubChem CID 111813077) has the molecular formula C16H28IN3O and a molecular weight of 405.32 g/mol. Its IUPAC name is 2-[2-(3-tert-butylphenoxy)ethyl]-1-propan-2-ylguanidine;hydroiodide.

Molecular Properties

Compound Name2-[2-(3-tert-butylphenoxy)ethyl]-1-propan-2-ylguanidine;hydroiodide
PubChem CID111813077
Molecular FormulaC16H28IN3O
Molecular Weight405.32 g/mol
Exact Mass405.13
IUPAC Name2-[2-(3-tert-butylphenoxy)ethyl]-1-propan-2-ylguanidine;hydroiodide
SMILESCC(C)N/C(N)=N/CCOc1cccc(C(C)(C)C)c1.I
InChIInChI=1S/C16H27N3O.HI/c1-12(2)19-15(17)18-9-10-20-14-8-6-7-13(11-14)16(3,4)5;/h6-8,11-12H,9-10H2,1-5H3,(H3,17,18,19);1H
InChIKeyNHQOSDJUXFNTKM-UHFFFAOYSA-N
XLogP3.29
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.32
LogP ≤ 53.29
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-(2-phenoxyethyl)-1-propan-2-ylguanidine
CID 62361568
1-[2-(3-tert-butylphenoxy)ethyl]-2-propylguanidine;hydroiodide
CID 111813091
2-[2-(3,5-dimethylphenoxy)ethyl]-1-propan-2-ylguanidine;hydroiodide
CID 111078526
2-[2-(3-tert-butylphenoxy)ethyl]-1,1,3,3-tetramethylguanidine;hydroiodide
CID 111813089
2-[2-(4-bromophenoxy)ethyl]-1-propan-2-ylguanidine
CID 111088989
1-propan-2-yl-2-[2-(4-propan-2-ylphenoxy)ethyl]guanidine
CID 111071967
2-[(3-butoxyphenyl)methyl]-1-propan-2-ylguanidine
CID 111049510
(2S)-4-(3-tert-butylphenoxy)butan-2-amine
CID 39245152
2-[2-(2,4-difluorophenoxy)ethyl]-1-propan-2-ylguanidine;hydroiodide
CID 111752212
2-[2-(3-bromophenoxy)ethyl]-1-tert-butylguanidine
CID 111078161
2-[2-(4-tert-butylphenoxy)ethyl]-1-(3-methoxyphenyl)guanidine;hydroiodide
CID 111032367
3-(3-tert-butylphenoxy)-N'-hydroxypropanimidamide
CID 43169674

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-tert-butylphenoxy)ethyl]-1-propan-2-ylguanidine;hydroiodide?
The IUPAC name of 2-[2-(3-tert-butylphenoxy)ethyl]-1-propan-2-ylguanidine;hydroiodide (CID 111813077) is 2-[2-(3-tert-butylphenoxy)ethyl]-1-propan-2-ylguanidine;hydroiodide.
What is the SMILES notation for 2-[2-(3-tert-butylphenoxy)ethyl]-1-propan-2-ylguanidine;hydroiodide?
The canonical SMILES for 2-[2-(3-tert-butylphenoxy)ethyl]-1-propan-2-ylguanidine;hydroiodide is CC(C)N/C(N)=N/CCOc1cccc(C(C)(C)C)c1.I.
What is the InChIKey of 2-[2-(3-tert-butylphenoxy)ethyl]-1-propan-2-ylguanidine;hydroiodide?
The InChIKey is NHQOSDJUXFNTKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O.HI/c1-12(2)19-15(17)18-9-10-20-14-8-6-7-13(11-14)16(3,4)5;/h6-8,11-12H,9-10H2,1-5H3,(H3,17,18,19);1H.
What are the key properties of 2-[2-(3-tert-butylphenoxy)ethyl]-1-propan-2-ylguanidine;hydroiodide?
2-[2-(3-tert-butylphenoxy)ethyl]-1-propan-2-ylguanidine;hydroiodide has a molecular weight of 405.32 g/mol, XLogP of 3.29, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-tert-butylphenoxy)ethyl]-1-propan-2-ylguanidine;hydroiodide is sourced from PubChem (CID 111813077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).