3-methyl-3-(2-phenylethyl)pyrrolidine

• ChemBase ID: 235840
• Molecular Formular: C13H19N
• Molecular Mass: 189.29666
• Monoisotopic Mass: 189.15174961
• SMILES: N1CC(CCc2ccccc2)(CC1)C
• Canonical SMILES: CC1(CNCC1)CCc1ccccc1
• InChI: InChI=1S/C13H19N/c1-13(9-10-14-11-13)8-7-12-5-3-2-4-6-12/h2-6,14H,7-11H2,1H3
• InChIKey: ZEJRBAYSVMYZLY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-3-(2-phenylethyl)pyrrolidine
• IUPAC Traditional name: 3-methyl-3-(2-phenylethyl)pyrrolidine
• Synonyms: 3-methyl-3-(2-phenylethyl)pyrrolidine

Database IDs

• MDL Number: MFCD16737777
• PubChem SID: 164291750
• PubChem CID: 62353568

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.2619819
• LogD (pH = 7.4): -0.1765472
• Log P: 2.978834
• Molar Refractivity: 60.4011 cm^3
• Polarizability: 24.007391 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.361

Product Information

• Purity: 95%