3-benzylpyrrolidine

• ChemBase ID: 50155
• Molecular Formular: C11H15N
• Molecular Mass: 161.2435
• Monoisotopic Mass: 161.12044949
• SMILES: N1CC(Cc2ccccc2)CC1
• Canonical SMILES: C1NCC(C1)Cc1ccccc1
• InChI: InChI=1S/C11H15N/c1-2-4-10(5-3-1)8-11-6-7-12-9-11/h1-5,11-12H,6-9H2
• InChIKey: HFBLCYZEOGXHDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-benzylpyrrolidine
• IUPAC Traditional name: 3-benzylpyrrolidine
• Synonyms: 3-Benzylpyrrolidine; [(Pyrrolidin-3-yl)methyl]benzene

Database IDs

• CAS Number: 170304-83-3
• MDL Number: MFCD01862537
• PubChem SID: 162054918
• PubChem CID: 3829791

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.0840997
• LogD (pH = 7.4): -0.9705934
• Log P: 2.1562645
• Molar Refractivity: 51.402 cm^3
• Polarizability: 20.313072 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.313

Safety Information

• Storage Warning: IRRITANT; Irritant/Keep Cold
• TSCA Listed: false

Product Information

• Purity: 95%