3-(2-phenylethyl)pyrrolidine

• ChemBase ID: 50166
• Molecular Formular: C12H17N
• Molecular Mass: 175.27008
• Monoisotopic Mass: 175.13609955
• SMILES: N1CC(CCc2ccccc2)CC1
• Canonical SMILES: C1NCC(C1)CCc1ccccc1
• InChI: InChI=1S/C12H17N/c1-2-4-11(5-3-1)6-7-12-8-9-13-10-12/h1-5,12-13H,6-10H2
• InChIKey: GLZRMVTXAKDQMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-phenylethyl)pyrrolidine
• IUPAC Traditional name: 3-(2-phenylethyl)pyrrolidine
• Synonyms: 3-Phenethylpyrrolidine; 3-(2-Phenylethyl)pyrrolidine

Database IDs

• CAS Number: 613676-70-3
• MDL Number: MFCD01862538
• PubChem SID: 162054929
• PubChem CID: 3775012

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.6402995
• LogD (pH = 7.4): -0.5757092
• Log P: 2.6008332
• Molar Refractivity: 56.003 cm^3
• Polarizability: 22.160364 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%