2-(3,5-dimethylphenyl)pyrrolidine

• ChemBase ID: 274164
• Molecular Formular: C12H17N
• Molecular Mass: 175.27008
• Monoisotopic Mass: 175.13609955
• SMILES: c1(cc(cc(c1)C)C)C1NCCC1
• Canonical SMILES: Cc1cc(cc(c1)C)C1CCCN1
• InChI: InChI=1S/C12H17N/c1-9-6-10(2)8-11(7-9)12-4-3-5-13-12/h6-8,12-13H,3-5H2,1-2H3
• InChIKey: SHGUHZCFMGGKFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,5-dimethylphenyl)pyrrolidine
• IUPAC Traditional name: 2-(3,5-dimethylphenyl)pyrrolidine
• Synonyms: 2-(3,5-dimethylphenyl)pyrrolidine

Database IDs

• MDL Number: MFCD02663469
• PubChem SID: 164330074
• PubChem CID: 4353833

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.21373603
• LogD (pH = 7.4): 0.03410165
• Log P: 3.024002
• Molar Refractivity: 56.5996 cm^3
• Polarizability: 22.074114 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.932

Product Information

• Purity: 95%