2-(3-methylphenyl)pyrrolidine

• ChemBase ID: 37964
• Molecular Formular: C11H15N
• Molecular Mass: 161.2435
• Monoisotopic Mass: 161.12044949
• SMILES: c1(C2NCCC2)cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)C1CCCN1
• InChI: InChI=1S/C11H15N/c1-9-4-2-5-10(8-9)11-6-3-7-12-11/h2,4-5,8,11-12H,3,6-7H2,1H3
• InChIKey: UUTBSNFHBOVJLI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-methylphenyl)pyrrolidine
• IUPAC Traditional name: 2-(3-methylphenyl)pyrrolidine
• Synonyms: 2-(3-Methylphenyl)pyrrolidine

Database IDs

• CAS Number: 72216-05-8
• MDL Number: MFCD02663444
• PubChem SID: 161001271
• PubChem CID: 3544098

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.726838
• LogD (pH = 7.4): -0.46522003
• Log P: 2.5105805
• Molar Refractivity: 51.5584 cm^3
• Polarizability: 20.308779 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+%