2-(2,5-dimethoxyphenyl)ethan-1-amine hydrochloride

• ChemBase ID: 180291
• Molecular Formular: C10H16ClNO2
• Molecular Mass: 217.69254
• Monoisotopic Mass: 217.08695644
• SMILES: c1(c(ccc(c1)OC)OC)CCN.Cl
• Canonical SMILES: NCCc1cc(OC)ccc1OC.Cl
• InChI: InChI=1S/C10H15NO2.ClH/c1-12-9-3-4-10(13-2)8(7-9)5-6-11;/h3-4,7H,5-6,11H2,1-2H3;1H
• InChIKey: PJMQBIMLDBAWRK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,5-dimethoxyphenyl)ethan-1-amine hydrochloride
• IUPAC Traditional name: 2-(2,5-dimethoxyphenyl)ethanamine hydrochloride
• Synonyms: 2,5-dimethoxyphenethylamine hydrochloride; 2-(2,5-dimethoxyphenyl)ethan-1-amine hydrochloride

Database IDs

• CAS Number: 3166-74-3
• MDL Number: MFCD01708299
• PubChem SID: 164236201
• PubChem CID: 76631

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.9312189
• LogD (pH = 7.4): -1.1433969
• Log P: 1.072333
• Molar Refractivity: 52.2128 cm^3
• Polarizability: 20.493088 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.441

Product Information

• Purity: 95%