(1-benzyl-4-phenylpyrrolidin-3-yl)methanaminium chloride

• ChemBase ID: 802324
• Molecular Formular: C18H23ClN2
• Molecular Mass: 302.84162
• Monoisotopic Mass: 302.15497643
• SMILES: C([NH3+])C1CN(CC1c1ccccc1)Cc1ccccc1.[Cl-]
• Canonical SMILES: [NH3+]CC1CN(CC1c1ccccc1)Cc1ccccc1.[Cl-]
• InChI: InChI=1S/C18H22N2.ClH/c19-11-17-13-20(12-15-7-3-1-4-8-15)14-18(17)16-9-5-2-6-10-16;/h1-10,17-18H,11-14,19H2;1H
• InChIKey: DIZIQKGZCVXNDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-benzyl-4-phenylpyrrolidin-3-yl)methanaminium chloride
• IUPAC Traditional name: (1-benzyl-4-phenylpyrrolidin-3-yl)methanaminium chloride
• Synonyms: [(3R,4R)-1-BENZYL-4-PHENYLPYRROLIDIN-3-YL]METHANAMINIUM CHLORIDE

Database IDs

• CAS Number: 154242-49-6

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -3.5160618
• LogD (pH = 7.4): -1.5085809
• Log P: 2.682186
• Molar Refractivity: 95.9601 cm^3
• Polarizability: 33.23501 Å^3
• Polar Surface Area: 30.88 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%