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

• ChemBase ID: 264903
• Molecular Formular: C12H20ClNO2
• Molecular Mass: 245.7457
• Monoisotopic Mass: 245.11825657
• SMILES: c1(c(ccc(c1)CCCNC)OC)OC.Cl
• Canonical SMILES: CNCCCc1ccc(c(c1)OC)OC.Cl
• InChI: InChI=1S/C12H19NO2.ClH/c1-13-8-4-5-10-6-7-11(14-2)12(9-10)15-3;/h6-7,9,13H,4-5,8H2,1-3H3;1H
• InChIKey: LPGPMTQUNLQRCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(3,4-dimethoxyphenyl)propyl](methyl)amine hydrochloride
• IUPAC Traditional name: [3-(3,4-dimethoxyphenyl)propyl](methyl)amine hydrochloride
• Synonyms: [3-(3,4-dimethoxyphenyl)propyl](methyl)amine hydrochloride

Database IDs

• MDL Number: MFCD14705669
• PubChem SID: 164320813
• PubChem CID: 47002320

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.2800702
• LogD (pH = 7.4): -0.7726219
• Log P: 1.949482
• Molar Refractivity: 61.5884 cm^3
• Polarizability: 24.181387 Å^3
• Polar Surface Area: 30.49 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 183 - 185°C
• Hydrophobicity(logP): 1.616

Product Information

• Purity: 95%