2-(2-chlorophenyl)-2-(pyrrolidin-2-yl)ethan-1-amine dihydrochloride

• ChemBase ID: 76190
• Molecular Formular: C12H19Cl3N2
• Molecular Mass: 297.65166
• Monoisotopic Mass: 296.06138166
• SMILES: Clc1c(cccc1)C(C1CCCN1)CN.Cl.Cl
• Canonical SMILES: NCC(c1ccccc1Cl)C1CCCN1.Cl.Cl
• InChI: InChI=1S/C12H17ClN2.2ClH/c13-11-5-2-1-4-9(11)10(8-14)12-6-3-7-15-12;;/h1-2,4-5,10,12,15H,3,6-8,14H2;2*1H
• InChIKey: POXMEYSJUMTLHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03840185
• PubChem SID: 162041098
• PubChem CID: 44118721

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -3.8911283
• LogD (pH = 7.4): -2.0572717
• Log P: 1.7528342
• Molar Refractivity: 64.036 cm^3
• Polarizability: 25.487942 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true