3-methyl-3-phenylpyrrolidine

• ChemBase ID: 236846
• Molecular Formular: C11H15N
• Molecular Mass: 161.2435
• Monoisotopic Mass: 161.12044949
• SMILES: C1(c2ccccc2)(CNCC1)C
• Canonical SMILES: CC1(CNCC1)c1ccccc1
• InChI: InChI=1S/C11H15N/c1-11(7-8-12-9-11)10-5-3-2-4-6-10/h2-6,12H,7-9H2,1H3
• InChIKey: FITWJEPAVCOKSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-3-phenylpyrrolidine
• IUPAC Traditional name: 3-methyl-3-phenylpyrrolidine
• Synonyms: 3-methyl-3-phenylpyrrolidine

Database IDs

• MDL Number: MFCD16737829
• PubChem SID: 164292756
• PubChem CID: 21098616

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.1490102
• LogD (pH = 7.4): -0.94593686
• Log P: 2.0896966
• Molar Refractivity: 51.1991 cm^3
• Polarizability: 20.31044 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.453

Product Information

• Purity: 95%