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

• ChemBase ID: 46130
• Molecular Formular: C14H21BrClNO
• Molecular Mass: 334.67964
• Monoisotopic Mass: 333.04950398
• SMILES: c1(c(OCC2CNCC2)ccc(c1)Br)CCC.Cl
• Canonical SMILES: CCCc1cc(Br)ccc1OCC1CNCC1.Cl
• InChI: InChI=1S/C14H20BrNO.ClH/c1-2-3-12-8-13(15)4-5-14(12)17-10-11-6-7-16-9-11;/h4-5,8,11,16H,2-3,6-7,9-10H2,1H3;1H
• InChIKey: GFFUDWLYDLKETR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13560017
• PubChem SID: 162050893
• PubChem CID: 56829639

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.4486598
• LogD (pH = 7.4): 0.6072697
• Log P: 3.688233
• Molar Refractivity: 74.6618 cm^3
• Polarizability: 29.159502 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false