3-(bromomethyl)-1-(propan-2-yl)pyrrolidine hydrobromide

• ChemBase ID: 71613
• Molecular Formular: C8H17Br2N
• Molecular Mass: 287.03528
• Monoisotopic Mass: 284.97277355
• SMILES: N1(CC(CC1)CBr)C(C)C.Br
• Canonical SMILES: BrCC1CCN(C1)C(C)C.Br
• InChI: InChI=1S/C8H16BrN.BrH/c1-7(2)10-4-3-8(5-9)6-10;/h7-8H,3-6H2,1-2H3;1H
• InChIKey: SHLAQSNGTOBNOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(bromomethyl)-1-(propan-2-yl)pyrrolidine hydrobromide
• IUPAC Traditional name: 3-(bromomethyl)-1-isopropylpyrrolidine hydrobromide
• Synonyms: 3-(Bromomethyl)-1-isopropylpyrrolidine hydrobromide

Database IDs

• PubChem SID: 162103817
• PubChem CID: 71299918

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): -1.3359601
• LogD (pH = 7.4): 0.24365038
• Log P: 1.879288
• Molar Refractivity: 49.0325 cm^3
• Polarizability: 18.91597 Å^3
• Polar Surface Area: 3.24 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT