2-(3,4-dimethoxyphenyl)ethan-1-amine hydrochloride

• ChemBase ID: 53472
• Molecular Formular: C10H16ClNO2
• Molecular Mass: 217.69254
• Monoisotopic Mass: 217.08695644
• SMILES: c1(c(ccc(c1)CCN)OC)OC.Cl
• Canonical SMILES: NCCc1ccc(c(c1)OC)OC.Cl
• InChI: InChI=1S/C10H15NO2.ClH/c1-12-9-4-3-8(5-6-11)7-10(9)13-2;/h3-4,7H,5-6,11H2,1-2H3;1H
• InChIKey: WIOOTMZLCZPTDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,4-dimethoxyphenyl)ethan-1-amine hydrochloride
• IUPAC Traditional name: dimethoxyphenylethylamine hydrochloride
• Synonyms: [2-(3,4-Dimethoxyphenyl)ethyl]amine hydrochloride

Database IDs

• CAS Number: 635-85-8
• MDL Number: MFCD00039058
• PubChem SID: 162058235
• PubChem CID: 71555

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.9377364
• LogD (pH = 7.4): -1.2355065
• Log P: 1.072333
• Molar Refractivity: 52.2128 cm^3
• Polarizability: 20.493984 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false