3-(3-bromophenoxymethyl)pyrrolidine hydrochloride

• ChemBase ID: 46546
• Molecular Formular: C11H15BrClNO
• Molecular Mass: 292.5999
• Monoisotopic Mass: 291.00255379
• SMILES: N1CC(COc2cc(Br)ccc2)CC1.Cl
• Canonical SMILES: Brc1cccc(c1)OCC1CNCC1.Cl
• InChI: InChI=1S/C11H14BrNO.ClH/c12-10-2-1-3-11(6-10)14-8-9-4-5-13-7-9;/h1-3,6,9,13H,4-5,7-8H2;1H
• InChIKey: JUTIBVSRBLQJJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-bromophenoxymethyl)pyrrolidine hydrochloride
• IUPAC Traditional name: 3-(3-bromophenoxymethyl)pyrrolidine hydrochloride
• Synonyms: 3-[(3-Bromophenoxy)methyl]pyrrolidine hydrochloride

Database IDs

• MDL Number: MFCD13560433
• PubChem SID: 162051309
• PubChem CID: 56830200

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.9538989
• LogD (pH = 7.4): -0.79528904
• Log P: 2.285674
• Molar Refractivity: 60.4186 cm^3
• Polarizability: 23.749672 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false