3-[4-(propan-2-yl)phenoxy]pyrrolidine

• ChemBase ID: 21080
• Molecular Formular: C13H19NO
• Molecular Mass: 205.29606
• Monoisotopic Mass: 205.14666423
• SMILES: N1CCC(Oc2ccc(cc2)C(C)C)C1
• Canonical SMILES: CC(c1ccc(cc1)OC1CNCC1)C
• InChI: InChI=1S/C13H19NO/c1-10(2)11-3-5-12(6-4-11)15-13-7-8-14-9-13/h3-6,10,13-14H,7-9H2,1-2H3
• InChIKey: OIJKMXCBZFMSIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(propan-2-yl)phenoxy]pyrrolidine
• IUPAC Traditional name: 3-(4-isopropylphenoxy)pyrrolidine
• Synonyms: 3-(4-Isopropylphenoxy)pyrrolidine

Database IDs

• MDL Number: MFCD08688006
• PubChem SID: 160984387
• PubChem CID: 45075521

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.5863588
• LogD (pH = 7.4): -0.107991815
• Log P: 2.6443822
• Molar Refractivity: 62.003 cm^3
• Polarizability: 24.635036 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false