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

• ChemBase ID: 24165
• Molecular Formular: C14H24Cl2N2O2
• Molecular Mass: 323.25856
• Monoisotopic Mass: 322.12148338
• SMILES: C(c1cc(c(cc1)OC)OC)(N1CCCC1)CN.Cl.Cl
• Canonical SMILES: NCC(c1ccc(c(c1)OC)OC)N1CCCC1.Cl.Cl
• InChI: InChI=1S/C14H22N2O2.2ClH/c1-17-13-6-5-11(9-14(13)18-2)12(10-15)16-7-3-4-8-16;;/h5-6,9,12H,3-4,7-8,10,15H2,1-2H3;2*1H
• InChIKey: SXACRQSGDNMUAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08443667
• PubChem SID: 160987472
• PubChem CID: 16957777

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.5396092
• LogD (pH = 7.4): -0.43151218
• Log P: 1.2678808
• Molar Refractivity: 72.6881 cm^3
• Polarizability: 28.735802 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

Product Information

• Salt Data: 2 HCl