3-benzyl-2-methylpyrrolidine

• ChemBase ID: 285696
• Molecular Formular: C12H17N
• Molecular Mass: 175.27008
• Monoisotopic Mass: 175.13609955
• SMILES: N1C(C(Cc2ccccc2)CC1)C
• Canonical SMILES: CC1NCCC1Cc1ccccc1
• InChI: InChI=1S/C12H17N/c1-10-12(7-8-13-10)9-11-5-3-2-4-6-11/h2-6,10,12-13H,7-9H2,1H3
• InChIKey: POPKDHUVIWNVDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-benzyl-2-methylpyrrolidine
• IUPAC Traditional name: 3-benzyl-2-methylpyrrolidine
• Synonyms: 3-benzyl-2-methylpyrrolidine

Database IDs

• MDL Number: MFCD16738136
• PubChem SID: 180671227
• PubChem CID: 21642868

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.66781664
• LogD (pH = 7.4): -0.5722422
• Log P: 2.5728395
• Molar Refractivity: 55.8208 cm^3
• Polarizability: 22.160097 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.832

Product Information

• Purity: 95%