1-(3-amino-2-benzylpropyl)pyrrolidine dihydrochloride

• ChemBase ID: 806339
• Molecular Formular: C14H24Cl2N2
• Molecular Mass: 291.25976
• Monoisotopic Mass: 290.13165414
• SMILES: Cl.Cl.NCC(CN1CCCC1)Cc1ccccc1
• Canonical SMILES: NCC(Cc1ccccc1)CN1CCCC1.Cl.Cl
• InChI: InChI=1S/C14H22N2.2ClH/c15-11-14(12-16-8-4-5-9-16)10-13-6-2-1-3-7-13;;/h1-3,6-7,14H,4-5,8-12,15H2;2*1H
• InChIKey: JVRQYNCVAJWVIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-amino-2-benzylpropyl)pyrrolidine dihydrochloride
• IUPAC Traditional name: 1-(3-amino-2-benzylpropyl)pyrrolidine dihydrochloride
• Synonyms: 2-BENZYL-3-PYRROLIDIN-1-YL-PROPYLAMINE DIHYDROCHLORIDE

Database IDs

• CAS Number: 1159823-77-4

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -4.263266
• LogD (pH = 7.4): -2.2281024
• Log P: 1.9166391
• Molar Refractivity: 69.4567 cm^3
• Polarizability: 27.369686 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%