2-(2-amino-3,3-dimethylbutoxy)-1,3-dimethylbenzene hydrochloride

• ChemBase ID: 237260
• Molecular Formular: C14H24ClNO
• Molecular Mass: 257.79946
• Monoisotopic Mass: 257.15464207
• SMILES: c1(OCC(C(C)(C)C)N)c(cccc1C)C.Cl
• Canonical SMILES: NC(C(C)(C)C)COc1c(C)cccc1C.Cl
• InChI: InChI=1S/C14H23NO.ClH/c1-10-7-6-8-11(2)13(10)16-9-12(15)14(3,4)5;/h6-8,12H,9,15H2,1-5H3;1H
• InChIKey: IRJJJVSXFHGISN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-amino-3,3-dimethylbutoxy)-1,3-dimethylbenzene hydrochloride
• IUPAC Traditional name: 2-(2-amino-3,3-dimethylbutoxy)-1,3-dimethylbenzene hydrochloride
• Synonyms: 2-(2-amino-3,3-dimethylbutoxy)-1,3-dimethylbenzene hydrochloride

Database IDs

• MDL Number: MFCD22369921
• PubChem SID: 164293170
• PubChem CID: 71755900

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.7572683
• LogD (pH = 7.4): 1.816163
• Log P: 3.7275047
• Molar Refractivity: 68.3659 cm^3
• Polarizability: 27.144741 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 208 - 210°C
• Hydrophobicity(logP): 3.896

Product Information

• Purity: 95%