3-(2-bromo-4-methylphenoxymethyl)pyrrolidine hydrochloride

• ChemBase ID: 46442
• Molecular Formular: C12H17BrClNO
• Molecular Mass: 306.62648
• Monoisotopic Mass: 305.01820385
• SMILES: c1(c(OCC2CNCC2)ccc(c1)C)Br.Cl
• Canonical SMILES: Cc1ccc(c(c1)Br)OCC1CNCC1.Cl
• InChI: InChI=1S/C12H16BrNO.ClH/c1-9-2-3-12(11(13)6-9)15-8-10-4-5-14-7-10;/h2-3,6,10,14H,4-5,7-8H2,1H3;1H
• InChIKey: AFLFHERMQRHKAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-bromo-4-methylphenoxymethyl)pyrrolidine hydrochloride
• IUPAC Traditional name: 3-(2-bromo-4-methylphenoxymethyl)pyrrolidine hydrochloride
• Synonyms: 3-[(2-Bromo-4-methylphenoxy)methyl]pyrrolidine hydrochloride

Database IDs

• MDL Number: MFCD13560329
• PubChem SID: 162051205
• PubChem CID: 56830048

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.44047752
• LogD (pH = 7.4): -0.28186753
• Log P: 2.7990956
• Molar Refractivity: 65.4598 cm^3
• Polarizability: 25.509087 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