1-(4,5-dimethoxy-2-methylphenyl)ethan-1-amine hydrochloride

• ChemBase ID: 273264
• Molecular Formular: C11H18ClNO2
• Molecular Mass: 231.71912
• Monoisotopic Mass: 231.1026065
• SMILES: c1(cc(c(cc1C)OC)OC)C(N)C.Cl
• Canonical SMILES: COc1cc(C(N)C)c(cc1OC)C.Cl
• InChI: InChI=1S/C11H17NO2.ClH/c1-7-5-10(13-3)11(14-4)6-9(7)8(2)12;/h5-6,8H,12H2,1-4H3;1H
• InChIKey: LOKFDUNPXCGBQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4,5-dimethoxy-2-methylphenyl)ethan-1-amine hydrochloride
• IUPAC Traditional name: 1-(4,5-dimethoxy-2-methylphenyl)ethanamine hydrochloride
• Synonyms: 1-(4,5-dimethoxy-2-methylphenyl)ethan-1-amine hydrochloride

Database IDs

• MDL Number: MFCD18483305
• PubChem SID: 164329174
• PubChem CID: 54592791

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.2879714
• LogD (pH = 7.4): -0.47817776
• Log P: 1.7136681
• Molar Refractivity: 56.9178 cm^3
• Polarizability: 22.333815 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.51

Product Information

• Purity: 95%