2-ethyl-3-(4-methylphenyl)pyrrolidine

• ChemBase ID: 284455
• Molecular Formular: C13H19N
• Molecular Mass: 189.29666
• Monoisotopic Mass: 189.15174961
• SMILES: N1C(C(c2ccc(cc2)C)CC1)CC
• Canonical SMILES: CCC1NCCC1c1ccc(cc1)C
• InChI: InChI=1S/C13H19N/c1-3-13-12(8-9-14-13)11-6-4-10(2)5-7-11/h4-7,12-14H,3,8-9H2,1-2H3
• InChIKey: KYIWPQXKLVGLKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethyl-3-(4-methylphenyl)pyrrolidine
• IUPAC Traditional name: 2-ethyl-3-(4-methylphenyl)pyrrolidine
• Synonyms: 2-ethyl-3-(4-methylphenyl)pyrrolidine

Database IDs

• MDL Number: MFCD16737678
• PubChem SID: 180669986
• PubChem CID: 56828669

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.076409526
• LogD (pH = 7.4): 0.021167554
• Log P: 3.1642146
• Molar Refractivity: 60.785 cm^3
• Polarizability: 23.923153 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.481

Product Information

• Purity: 95%