3-[(4-methylphenyl)methyl]pyrrolidine hydrochloride

• ChemBase ID: 76359
• Molecular Formular: C12H18ClN
• Molecular Mass: 211.73102
• Monoisotopic Mass: 211.11277726
• SMILES: N1CC(Cc2ccc(cc2)C)CC1.Cl
• Canonical SMILES: Cc1ccc(cc1)CC1CNCC1.Cl
• InChI: InChI=1S/C12H17N.ClH/c1-10-2-4-11(5-3-10)8-12-6-7-13-9-12;/h2-5,12-13H,6-9H2,1H3;1H
• InChIKey: HNJRIYXWXCEXQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(4-methylphenyl)methyl]pyrrolidine hydrochloride
• IUPAC Traditional name: 3-[(4-methylphenyl)methyl]pyrrolidine hydrochloride
• Synonyms: 3-(4-methylbenzyl)pyrrolidine hydrochloride

Database IDs

• MDL Number: MFCD03840075
• PubChem SID: 162041265
• PubChem CID: 17749755

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.57072747
• LogD (pH = 7.4): -0.46018702
• Log P: 2.6696858
• Molar Refractivity: 56.4432 cm^3
• Polarizability: 22.078022 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true