2-(4-methylphenyl)pyrrolidine

• ChemBase ID: 19372
• Molecular Formular: C11H15N
• Molecular Mass: 161.2435
• Monoisotopic Mass: 161.12044949
• SMILES: N1C(c2ccc(cc2)C)CCC1
• Canonical SMILES: Cc1ccc(cc1)C1CCCN1
• InChI: InChI=1S/C11H15N/c1-9-4-6-10(7-5-9)11-3-2-8-12-11/h4-7,11-12H,2-3,8H2,1H3
• InChIKey: TXFISDWSKUHPET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 62506-76-7
• MDL Number: MFCD02663452
• PubChem SID: 160982679
• PubChem CID: 3563134

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.7269862
• LogD (pH = 7.4): -0.47170845
• Log P: 2.5105805
• Molar Refractivity: 51.5584 cm^3
• Polarizability: 20.308739 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.433

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%