2-{4-[2-(pyrrolidin-1-yl)ethoxy]phenyl}ethan-1-amine dihydrochloride

• ChemBase ID: 247042
• Molecular Formular: C14H24Cl2N2O
• Molecular Mass: 307.25916
• Monoisotopic Mass: 306.12656876
• SMILES: N1(CCOc2ccc(cc2)CCN)CCCC1.Cl.Cl
• Canonical SMILES: NCCc1ccc(cc1)OCCN1CCCC1.Cl.Cl
• InChI: InChI=1S/C14H22N2O.2ClH/c15-8-7-13-3-5-14(6-4-13)17-12-11-16-9-1-2-10-16;;/h3-6H,1-2,7-12,15H2;2*1H
• InChIKey: OIHRDLKXCKVOKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[2-(pyrrolidin-1-yl)ethoxy]phenyl}ethan-1-amine dihydrochloride
• IUPAC Traditional name: 2-{4-[2-(pyrrolidin-1-yl)ethoxy]phenyl}ethanamine dihydrochloride
• Synonyms: 2-{4-[2-(pyrrolidin-1-yl)ethoxy]phenyl}ethan-1-amine dihydrochloride

Database IDs

• PubChem SID: 164302952
• PubChem CID: 71758132

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -4.5703087
• LogD (pH = 7.4): -2.303658
• Log P: 1.6544461
• Molar Refractivity: 71.3097 cm^3
• Polarizability: 28.002695 Å^3
• Polar Surface Area: 38.49 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.126

Product Information

• Purity: 95%