1-{[2-(2-aminoethoxy)phenyl]methyl}pyrrolidine dihydrochloride

• ChemBase ID: 15806
• Molecular Formular: C13H22Cl2N2O
• Molecular Mass: 293.23258
• Monoisotopic Mass: 292.11091869
• SMILES: C(c1c(cccc1)OCCN)N1CCCC1.Cl.Cl
• Canonical SMILES: NCCOc1ccccc1CN1CCCC1.Cl.Cl
• InChI: InChI=1S/C13H20N2O.2ClH/c14-7-10-16-13-6-2-1-5-12(13)11-15-8-3-4-9-15;;/h1-2,5-6H,3-4,7-11,14H2;2*1H
• InChIKey: SELRKWGIYLFFCU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[2-(2-aminoethoxy)phenyl]methyl}pyrrolidine dihydrochloride
• IUPAC Traditional name: 1-{[2-(2-aminoethoxy)phenyl]methyl}pyrrolidine dihydrochloride
• Synonyms: {2-[2-(Pyrrolidin-1-ylmethyl)phenoxy]ethyl}amine dihydrochloride

Database IDs

• MDL Number: MFCD06801277
• PubChem SID: 160979113
• PubChem CID: 45075055

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -4.6224585
• LogD (pH = 7.4): -1.8120157
• Log P: 1.365785
• Molar Refractivity: 66.5547 cm^3
• Polarizability: 26.234089 Å^3
• Polar Surface Area: 38.49 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false