3-(2-benzylphenoxy)pyrrolidine

• ChemBase ID: 21049
• Molecular Formular: C17H19NO
• Molecular Mass: 253.33886
• Monoisotopic Mass: 253.14666423
• SMILES: c1(c(Cc2ccccc2)cccc1)OC1CCNC1
• Canonical SMILES: C1NCC(C1)Oc1ccccc1Cc1ccccc1
• InChI: InChI=1S/C17H19NO/c1-2-6-14(7-3-1)12-15-8-4-5-9-17(15)19-16-10-11-18-13-16/h1-9,16,18H,10-13H2
• InChIKey: VHOYBFRUGXGYHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-benzylphenoxy)pyrrolidine
• IUPAC Traditional name: 3-(2-benzylphenoxy)pyrrolidine
• Synonyms: 3-(2-Benzylphenoxy)pyrrolidine

Database IDs

• MDL Number: MFCD08686908
• PubChem SID: 160984356
• PubChem CID: 45075494

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.26063886
• LogD (pH = 7.4): 0.74436206
• Log P: 3.491167
• Molar Refractivity: 77.5494 cm^3
• Polarizability: 30.576672 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