2-[(4-bromophenyl)methyl]pyrrolidine

• ChemBase ID: 264134
• Molecular Formular: C11H14BrN
• Molecular Mass: 240.13956
• Monoisotopic Mass: 239.03096145
• SMILES: N1C(Cc2ccc(Br)cc2)CCC1
• Canonical SMILES: Brc1ccc(cc1)CC1CCCN1
• InChI: InChI=1S/C11H14BrN/c12-10-5-3-9(4-6-10)8-11-2-1-7-13-11/h3-6,11,13H,1-2,7-8H2
• InChIKey: PRNKZLSWJHKYQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-bromophenyl)methyl]pyrrolidine
• IUPAC Traditional name: 2-[(4-bromophenyl)methyl]pyrrolidine
• Synonyms: 2-[(4-bromophenyl)methyl]pyrrolidine; 2-(4-BROMO-BENZYL)-PYRROLIDINE

Database IDs

• CAS Number: 383127-68-2
• MDL Number: MFCD02663505
• PubChem SID: 164320044
• PubChem CID: 4013102

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.18545325
• LogD (pH = 7.4): -0.052094173
• Log P: 3.054573
• Molar Refractivity: 58.895 cm^3
• Polarizability: 22.951721 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.326

Product Information

• Purity: 95%; 98%