1-benzyl-3-methylpyrrolidin-3-ol

• ChemBase ID: 292597
• Molecular Formular: C12H17NO
• Molecular Mass: 191.26948
• Monoisotopic Mass: 191.13101417
• SMILES: CC1(O)CCN(Cc2ccccc2)C1
• Canonical SMILES: CC1(O)CCN(C1)Cc1ccccc1
• InChI: InChI=1S/C12H17NO/c1-12(14)7-8-13(10-12)9-11-5-3-2-4-6-11/h2-6,14H,7-10H2,1H3
• InChIKey: SSWHTEXLCLEUBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-3-methylpyrrolidin-3-ol
• IUPAC Traditional name: 1-benzyl-3-methylpyrrolidin-3-ol
• Synonyms: 1-Benzyl-3-methylpyrrolidin-3-ol

Database IDs

• CAS Number: 96567-93-0
• PubChem SID: 180678128
• PubChem CID: 18629648

CALCULATED PROPERTIES

• Acid pKa: 14.647487
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.8754832
• LogD (pH = 7.4): -0.45370626
• Log P: 1.4533191
• Molar Refractivity: 58.0978 cm^3
• Polarizability: 22.809 Å^3
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%