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

• ChemBase ID: 21081
• Molecular Formular: C14H21NO
• Molecular Mass: 219.32264
• Monoisotopic Mass: 219.1623143
• SMILES: N1CCC(Oc2ccc(cc2)C(CC)C)C1
• Canonical SMILES: CCC(c1ccc(cc1)OC1CNCC1)C
• InChI: InChI=1S/C14H21NO/c1-3-11(2)12-4-6-13(7-5-12)16-14-8-9-15-10-14/h4-7,11,14-15H,3,8-10H2,1-2H3
• InChIKey: NFVXUXZEGMODPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(butan-2-yl)phenoxy]pyrrolidine
• IUPAC Traditional name: 3-[4-(sec-butyl)phenoxy]pyrrolidine
• Synonyms: 3-[4-(sec-Butyl)phenoxy]pyrrolidine

Database IDs

• MDL Number: MFCD08687207
• PubChem SID: 160984388
• PubChem CID: 45075522

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.14177948
• LogD (pH = 7.4): 0.33685648
• Log P: 3.0889509
• Molar Refractivity: 66.604 cm^3
• Polarizability: 26.48092 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