methyl[(1S)-1-phenyl-2-(pyrrolidin-1-yl)ethyl]amine dihydrochloride

• ChemBase ID: 799853
• Molecular Formular: C13H22Cl2N2
• Molecular Mass: 277.23318
• Monoisotopic Mass: 276.11600407
• SMILES: Cl.Cl.N([C@H](CN1CCCC1)c1ccccc1)C
• Canonical SMILES: CN[C@@H](c1ccccc1)CN1CCCC1.Cl.Cl
• InChI: InChI=1S/C13H20N2.2ClH/c1-14-13(11-15-9-5-6-10-15)12-7-3-2-4-8-12;;/h2-4,7-8,13-14H,5-6,9-11H2,1H3;2*1H/t13-;;/m1../s1
• InChIKey: NLISNSZOUUYPCV-FFXKMJQXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl[(1S)-1-phenyl-2-(pyrrolidin-1-yl)ethyl]amine dihydrochloride
• IUPAC Traditional name: methyl[(1S)-1-phenyl-2-(pyrrolidin-1-yl)ethyl]amine dihydrochloride
• Synonyms: (S)-Methyl-(1-phenyl-2-pyrrolidin-1-yl-ethyl)-amine dihydrochloride

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.483561
• LogD (pH = 7.4): -0.15677202
• Log P: 2.0158038
• Molar Refractivity: 64.5363 cm^3
• Polarizability: 25.59966 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%