2-[(2-methylphenyl)methyl]pyrrolidine

• ChemBase ID: 274766
• Molecular Formular: C12H17N
• Molecular Mass: 175.27008
• Monoisotopic Mass: 175.13609955
• SMILES: c1(CC2NCCC2)c(C)cccc1
• Canonical SMILES: Cc1ccccc1CC1CCCN1
• InChI: InChI=1S/C12H17N/c1-10-5-2-3-6-11(10)9-12-7-4-8-13-12/h2-3,5-6,12-13H,4,7-9H2,1H3
• InChIKey: AEVCYCAGTSOXAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02663439
• PubChem SID: 164330676
• PubChem CID: 3901706

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.44096228
• LogD (pH = 7.4): -0.31793487
• Log P: 2.7992418
• Molar Refractivity: 56.3134 cm^3
• Polarizability: 22.077538 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.912

Product Information

• Purity: 95%