1-(4-methoxyphenyl)-2-(pyrrolidin-1-yl)ethan-1-amine dihydrochloride

• ChemBase ID: 245636
• Molecular Formular: C13H22Cl2N2O
• Molecular Mass: 293.23258
• Monoisotopic Mass: 292.11091869
• SMILES: N1(CC(c2ccc(cc2)OC)N)CCCC1.Cl.Cl
• Canonical SMILES: COc1ccc(cc1)C(CN1CCCC1)N.Cl.Cl
• InChI: InChI=1S/C13H20N2O.2ClH/c1-16-12-6-4-11(5-7-12)13(14)10-15-8-2-3-9-15;;/h4-7,13H,2-3,8-10,14H2,1H3;2*1H
• InChIKey: RBIBZEWASGFVAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-methoxyphenyl)-2-(pyrrolidin-1-yl)ethan-1-amine dihydrochloride
• IUPAC Traditional name: 1-(4-methoxyphenyl)-2-(pyrrolidin-1-yl)ethanamine dihydrochloride
• Synonyms: 1-(4-methoxyphenyl)-2-(pyrrolidin-1-yl)ethan-1-amine dihydrochloride

Database IDs

• MDL Number: MFCD23144112
• PubChem SID: 164301546
• PubChem CID: 71757759

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.9407837
• LogD (pH = 7.4): -0.58264536
• Log P: 1.425552
• Molar Refractivity: 66.2249 cm^3
• Polarizability: 26.233463 Å^3
• Polar Surface Area: 38.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 219 - 221°C
• Hydrophobicity(logP): 1.738

Product Information

• Purity: 95%