2-(2-phenylpyrrolidin-1-yl)ethan-1-amine

• ChemBase ID: 802328
• Molecular Formular: C12H18N2
• Molecular Mass: 190.28472
• Monoisotopic Mass: 190.14699859
• SMILES: C(CN1C(CCC1)c1ccccc1)N
• Canonical SMILES: NCCN1CCCC1c1ccccc1
• InChI: InChI=1S/C12H18N2/c13-8-10-14-9-4-7-12(14)11-5-2-1-3-6-11/h1-3,5-6,12H,4,7-10,13H2
• InChIKey: PBJMJBBXICIPCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-phenylpyrrolidin-1-yl)ethan-1-amine
• IUPAC Traditional name: 2-(2-phenylpyrrolidin-1-yl)ethanamine
• Synonyms: 2-(2-PHENYLPYRROLIDIN-1-YL)ETHANAMINE

Database IDs

• CAS Number: 61695-05-4

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.207271
• LogD (pH = 7.4): -0.9097512
• Log P: 1.5832233
• Molar Refractivity: 59.7617 cm^3
• Polarizability: 23.752825 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%