2-benzylpyrrolidine

• ChemBase ID: 76072
• Molecular Formular: C11H15N
• Molecular Mass: 161.2435
• Monoisotopic Mass: 161.12044949
• SMILES: N1C(Cc2ccccc2)CCC1
• Canonical SMILES: C1CNC(C1)Cc1ccccc1
• InChI: InChI=1S/C11H15N/c1-2-5-10(6-3-1)9-11-7-4-8-12-11/h1-3,5-6,11-12H,4,7-9H2
• InChIKey: NKHMSOXIXROFRU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-benzylpyrrolidine
• IUPAC Traditional name: 2-benzylpyrrolidine
• Synonyms: alpha-(Pyrrolidin-2-yl)toluene; 2-Benzylpyrrolidine

Database IDs

• CAS Number: 35840-91-6
• MDL Number: MFCD01631839
• PubChem SID: 162040990
• PubChem CID: 339556

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.95434576
• LogD (pH = 7.4): -0.82909495
• Log P: 2.2858205
• Molar Refractivity: 51.2722 cm^3
• Polarizability: 20.312277 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.463

Safety Information

• Storage Warning: Harmful/Irritant/Store under Argon/Keep Cold

Product Information

• Purity: 95%; 95+%; 98%