3-(2-benzyl-4-chlorophenoxy)pyrrolidine

• ChemBase ID: 21105
• Molecular Formular: C17H18ClNO
• Molecular Mass: 287.78392
• Monoisotopic Mass: 287.10769188
• SMILES: c1(c(OC2CCNC2)ccc(c1)Cl)Cc1ccccc1
• Canonical SMILES: Clc1ccc(c(c1)Cc1ccccc1)OC1CNCC1
• InChI: InChI=1S/C17H18ClNO/c18-15-6-7-17(20-16-8-9-19-12-16)14(11-15)10-13-4-2-1-3-5-13/h1-7,11,16,19H,8-10,12H2
• InChIKey: FDZIEVZAPVOSFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-benzyl-4-chlorophenoxy)pyrrolidine
• IUPAC Traditional name: 3-(2-benzyl-4-chlorophenoxy)pyrrolidine
• Synonyms: 3-(2-Benzyl-4-chlorophenoxy)pyrrolidine

Database IDs

• MDL Number: MFCD08686855
• PubChem SID: 160984412
• PubChem CID: 45075541

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.8648771
• LogD (pH = 7.4): 1.3534151
• Log P: 4.0952115
• Molar Refractivity: 82.3542 cm^3
• Polarizability: 32.388023 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