2-(3,4-dimethoxyphenyl)-2-(piperidin-1-yl)ethan-1-amine dihydrochloride

• ChemBase ID: 24166
• Molecular Formular: C15H26Cl2N2O2
• Molecular Mass: 337.28514
• Monoisotopic Mass: 336.13713344
• SMILES: c1(C(N2CCCCC2)CN)cc(c(cc1)OC)OC.Cl.Cl
• Canonical SMILES: NCC(c1ccc(c(c1)OC)OC)N1CCCCC1.Cl.Cl
• InChI: InChI=1S/C15H24N2O2.2ClH/c1-18-14-7-6-12(10-15(14)19-2)13(11-16)17-8-4-3-5-9-17;;/h6-7,10,13H,3-5,8-9,11,16H2,1-2H3;2*1H
• InChIKey: OOAWXJBANIZAAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,4-dimethoxyphenyl)-2-(piperidin-1-yl)ethan-1-amine dihydrochloride
• IUPAC Traditional name: 2-(3,4-dimethoxyphenyl)-2-(piperidin-1-yl)ethanamine dihydrochloride
• Synonyms: 2-(3,4-Dimethoxy-phenyl)-2-piperidin-1-yl-ethylamine dihydrochloride

Database IDs

• MDL Number: MFCD08443666
• PubChem SID: 160987473
• PubChem CID: 16957776

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.9951726
• LogD (pH = 7.4): 0.046197057
• Log P: 1.7124494
• Molar Refractivity: 77.2891 cm^3
• Polarizability: 30.579565 Å^3
• Polar Surface Area: 47.72 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false