3-{[(3-bromophenyl)methoxy]methyl}pyrrolidine hydrochloride

• ChemBase ID: 46778
• Molecular Formular: C12H17BrClNO
• Molecular Mass: 306.62648
• Monoisotopic Mass: 305.01820385
• SMILES: N1CC(COCc2cc(Br)ccc2)CC1.Cl
• Canonical SMILES: Brc1cccc(c1)COCC1CNCC1.Cl
• InChI: InChI=1S/C12H16BrNO.ClH/c13-12-3-1-2-10(6-12)8-15-9-11-4-5-14-7-11;/h1-3,6,11,14H,4-5,7-9H2;1H
• InChIKey: JQCNMVPNPSEUFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(3-bromophenyl)methoxy]methyl}pyrrolidine hydrochloride
• IUPAC Traditional name: 3-{[(3-bromophenyl)methoxy]methyl}pyrrolidine hydrochloride
• Synonyms: 3-{[(3-Bromobenzyl)oxy]methyl}pyrrolidine hydrochloride

Database IDs

• MDL Number: MFCD13560665
• PubChem SID: 162051541
• PubChem CID: 56830511

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.92135566
• LogD (pH = 7.4): -0.8147437
• Log P: 2.319122
• Molar Refractivity: 65.5225 cm^3
• Polarizability: 25.585127 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false