2-(2-amino-3-methylbutoxy)-1,3-dimethylbenzene hydroiodide

• ChemBase ID: 154646
• Molecular Formular: C13H22INO
• Molecular Mass: 335.22435
• Monoisotopic Mass: 335.07461233
• SMILES: Cc1cccc(c1OCC(C(C)C)N)C.I
• Canonical SMILES: NC(C(C)C)COc1c(C)cccc1C.I
• InChI: 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
• InChIKey: AQLAXCGHPBMFIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-amino-3-methylbutoxy)-1,3-dimethylbenzene hydroiodide
• IUPAC Traditional name: 2-(2-amino-3-methylbutoxy)-1,3-dimethylbenzene hydroiodide
• Synonyms: 1-(2,6-Dimethylphenoxy)-3-methyl-2-butanamine hydriodide; R(-)-Me5 hydriodide

Database IDs

• MDL Number: MFCD03452961
• PubChem SID: 162248784; 24278531
• PubChem CID: 11957611

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.35015216
• LogD (pH = 7.4): 1.1847152
• Log P: 3.3495038
• Molar Refractivity: 63.9678 cm^3
• Polarizability: 25.298363 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: H2O: soluble22 mg/mL
• Apperance: white solid

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Pharmacology Properties

• Gene Information: human ... SCN2A(6326)

Product Information

• Empirical Formula (Hill Notation): C13H21NO · HI

DETAILS

Sigma Aldrich - M0814

Application
May be used as a sodium channel blocker in sketetal muscle.
Biochem/physiol Actions
Potent sodium channel antagonist.