3-[(2-methylphenyl)methyl]pyrrolidine

• ChemBase ID: 50156
• Molecular Formular: C12H17N
• Molecular Mass: 175.27008
• Monoisotopic Mass: 175.13609955
• SMILES: c1(CC2CNCC2)c(C)cccc1
• Canonical SMILES: Cc1ccccc1CC1CNCC1
• InChI: InChI=1S/C12H17N/c1-10-4-2-3-5-12(10)8-11-6-7-13-9-11/h2-5,11,13H,6-9H2,1H3
• InChIKey: JJELETAWVRDDPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2-methylphenyl)methyl]pyrrolidine
• IUPAC Traditional name: 3-[(2-methylphenyl)methyl]pyrrolidine
• Synonyms: 3-(2-Methylbenzyl)pyrrolidine

Database IDs

• CAS Number: 887594-99-2
• MDL Number: MFCD07383256
• PubChem SID: 162054919
• PubChem CID: 53409235

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.5707088
• LogD (pH = 7.4): -0.45904094
• Log P: 2.6696858
• Molar Refractivity: 56.4432 cm^3
• Polarizability: 22.0783 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false