[(3,4-dimethoxyphenyl)methyl](ethyl)amine hydrochloride

• ChemBase ID: 249348
• Molecular Formular: C11H18ClNO2
• Molecular Mass: 231.71912
• Monoisotopic Mass: 231.1026065
• SMILES: c1(c(ccc(c1)CNCC)OC)OC.Cl
• Canonical SMILES: CCNCc1ccc(c(c1)OC)OC.Cl
• InChI: InChI=1S/C11H17NO2.ClH/c1-4-12-8-9-5-6-10(13-2)11(7-9)14-3;/h5-7,12H,4,8H2,1-3H3;1H
• InChIKey: AYWZXYHHYMIZHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3,4-dimethoxyphenyl)methyl](ethyl)amine hydrochloride
• IUPAC Traditional name: [(3,4-dimethoxyphenyl)methyl](ethyl)amine hydrochloride
• Synonyms: N-(3,4-dimethoxybenzyl)-N-ethylamine hydrochloride

Database IDs

• CAS Number: 40171-95-7
• MDL Number: MFCD07106857
• PubChem SID: 164305258
• PubChem CID: 16247894

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.6024643
• LogD (pH = 7.4): -0.5214125
• Log P: 1.57306
• Molar Refractivity: 56.981 cm^3
• Polarizability: 22.412405 Å^3
• Polar Surface Area: 30.49 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 180 - 182°C
• Hydrophobicity(logP): 1.697

Product Information

• Purity: 95%
• Salt Data: HCl