3,3-dimethyl-4-phenylpyrrolidine hydrochloride

• ChemBase ID: 240999
• Molecular Formular: C12H18ClN
• Molecular Mass: 211.73102
• Monoisotopic Mass: 211.11277726
• SMILES: C1(C(c2ccccc2)CNC1)(C)C.Cl
• Canonical SMILES: CC1(C)CNCC1c1ccccc1.Cl
• InChI: InChI=1S/C12H17N.ClH/c1-12(2)9-13-8-11(12)10-6-4-3-5-7-10;/h3-7,11,13H,8-9H2,1-2H3;1H
• InChIKey: CJCVLDMDMZHGSZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,3-dimethyl-4-phenylpyrrolidine hydrochloride
• IUPAC Traditional name: 3,3-dimethyl-4-phenylpyrrolidine hydrochloride
• Synonyms: 3,3-dimethyl-4-phenylpyrrolidine hydrochloride

Database IDs

• MDL Number: MFCD22421796
• PubChem SID: 164296909
• PubChem CID: 71756680

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.7849445
• LogD (pH = 7.4): -0.6285496
• Log P: 2.4546695
• Molar Refractivity: 55.6707 cm^3
• Polarizability: 22.158003 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 221 - 223°C
• Hydrophobicity(logP): 2.972

Product Information

• Purity: 95%