2,5-dimethyl-3-phenylpyrrolidine hydrochloride

• ChemBase ID: 279425
• Molecular Formular: C12H18ClN
• Molecular Mass: 211.73102
• Monoisotopic Mass: 211.11277726
• SMILES: N1C(C(CC1C)c1ccccc1)C.Cl
• Canonical SMILES: CC1NC(CC1c1ccccc1)C.Cl
• InChI: InChI=1S/C12H17N.ClH/c1-9-8-12(10(2)13-9)11-6-4-3-5-7-11;/h3-7,9-10,12-13H,8H2,1-2H3;1H
• InChIKey: VKSOAXHTIQWIPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dimethyl-3-phenylpyrrolidine hydrochloride
• IUPAC Traditional name: 2,5-dimethyl-3-phenylpyrrolidine hydrochloride
• Synonyms: 2,5-dimethyl-3-phenylpyrrolidine hydrochloride

Database IDs

• MDL Number: MFCD20441540
• PubChem SID: 164335335
• PubChem CID: 54595281

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.6955283
• LogD (pH = 7.4): -0.58262515
• Log P: 2.5448458
• Molar Refractivity: 55.6386 cm^3
• Polarizability: 22.158163 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 141 - 143°C
• Hydrophobicity(logP): 2.972

Product Information

• Purity: 95%