1-(2,6-dimethylphenoxy)-3-methylbutan-2-amine;hydroiodide

C13H22INO — CID 11957611

IUPAC1-(2,6-dimethylphenoxy)-3-methylbutan-2-amine;hydroiodide
SMILESCc1cccc(C)c1OCC(N)C(C)C.I
InChIInChI=1S/C13H21NO.HI/c1-9(2)12(14)8-15-13-10(3)6-5-7-11(13)4;/h5-7,9,12H,8,14H2,1-4H3;1H
InChIKeyAQLAXCGHPBMFIJ-UHFFFAOYSA-N
MW335.23 g/mol
LogP3.28
Rot. Bonds4

About 1-(2,6-dimethylphenoxy)-3-methylbutan-2-amine;hydroiodide

1-(2,6-dimethylphenoxy)-3-methylbutan-2-amine;hydroiodide (PubChem CID 11957611) has the molecular formula C13H22INO and a molecular weight of 335.23 g/mol. Its IUPAC name is 1-(2,6-dimethylphenoxy)-3-methylbutan-2-amine;hydroiodide.

Molecular Properties

Compound Name1-(2,6-dimethylphenoxy)-3-methylbutan-2-amine;hydroiodide
PubChem CID11957611
Molecular FormulaC13H22INO
Molecular Weight335.23 g/mol
Exact Mass335.07
IUPAC Name1-(2,6-dimethylphenoxy)-3-methylbutan-2-amine;hydroiodide
SMILESCc1cccc(C)c1OCC(N)C(C)C.I
InChIInChI=1S/C13H21NO.HI/c1-9(2)12(14)8-15-13-10(3)6-5-7-11(13)4;/h5-7,9,12H,8,14H2,1-4H3;1H
InChIKeyAQLAXCGHPBMFIJ-UHFFFAOYSA-N
XLogP3.28
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.23
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 1-(2,6-dimethylphenoxy)-3-methylbutan-2-amine;hydroiodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-dimethylphenoxy)-3-methylbutan-2-amine;hydroiodide?
The IUPAC name of 1-(2,6-dimethylphenoxy)-3-methylbutan-2-amine;hydroiodide (CID 11957611) is 1-(2,6-dimethylphenoxy)-3-methylbutan-2-amine;hydroiodide.
What is the SMILES notation for 1-(2,6-dimethylphenoxy)-3-methylbutan-2-amine;hydroiodide?
The canonical SMILES for 1-(2,6-dimethylphenoxy)-3-methylbutan-2-amine;hydroiodide is Cc1cccc(C)c1OCC(N)C(C)C.I.
What is the InChIKey of 1-(2,6-dimethylphenoxy)-3-methylbutan-2-amine;hydroiodide?
The InChIKey is AQLAXCGHPBMFIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO.HI/c1-9(2)12(14)8-15-13-10(3)6-5-7-11(13)4;/h5-7,9,12H,8,14H2,1-4H3;1H.
What are the key properties of 1-(2,6-dimethylphenoxy)-3-methylbutan-2-amine;hydroiodide?
1-(2,6-dimethylphenoxy)-3-methylbutan-2-amine;hydroiodide has a molecular weight of 335.23 g/mol, XLogP of 3.28, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-dimethylphenoxy)-3-methylbutan-2-amine;hydroiodide is sourced from PubChem (CID 11957611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).