1-[(3-bromophenyl)methyl]pyrrolidine

• ChemBase ID: 59494
• Molecular Formular: C11H14BrN
• Molecular Mass: 240.13956
• Monoisotopic Mass: 239.03096145
• SMILES: N1(Cc2cc(Br)ccc2)CCCC1
• Canonical SMILES: Brc1cccc(c1)CN1CCCC1
• InChI: InChI=1S/C11H14BrN/c12-11-5-3-4-10(8-11)9-13-6-1-2-7-13/h3-5,8H,1-2,6-7,9H2
• InChIKey: LSOHXSNZFGGNPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3-bromophenyl)methyl]pyrrolidine
• IUPAC Traditional name: 1-[(3-bromophenyl)methyl]pyrrolidine
• Synonyms: 1-(3-Bromobenzyl)pyrrolidine

Database IDs

• CAS Number: 168820-15-3
• MDL Number: MFCD06080721
• PubChem SID: 162064257
• PubChem CID: 16494768

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.7917736
• LogD (pH = 7.4): 2.5272505
• Log P: 3.0891926
• Molar Refractivity: 59.7645 cm^3
• Polarizability: 23.022886 Å^3
• Polar Surface Area: 3.24 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false