1-benzyl-3-methylidenepyrrolidine

• ChemBase ID: 273916
• Molecular Formular: C12H15N
• Molecular Mass: 173.2542
• Monoisotopic Mass: 173.12044949
• SMILES: N1(CC(=C)CC1)Cc1ccccc1
• Canonical SMILES: C=C1CCN(C1)Cc1ccccc1
• InChI: InChI=1S/C12H15N/c1-11-7-8-13(9-11)10-12-5-3-2-4-6-12/h2-6H,1,7-10H2
• InChIKey: ZTEUQSJVOGPSJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-3-methylidenepyrrolidine
• IUPAC Traditional name: 1-benzyl-3-methylidenepyrrolidine
• Synonyms: 1-benzyl-3-methylidenepyrrolidine

Database IDs

• MDL Number: MFCD20233444
• PubChem SID: 164329826
• PubChem CID: 11159600

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): -0.70507824
• LogD (pH = 7.4): 0.95032376
• Log P: 2.4157207
• Molar Refractivity: 56.3138 cm^3
• Polarizability: 22.009008 Å^3
• Polar Surface Area: 3.24 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.845

Product Information

• Purity: 95%