3-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]pyrrolidine hydrochloride

• ChemBase ID: 47272
• Molecular Formular: C18H30ClNO
• Molecular Mass: 311.8899
• Monoisotopic Mass: 311.20159227
• SMILES: C(c1ccc(OC2CCNC2)cc1)(CC(C)(C)C)(C)C.Cl
• Canonical SMILES: CC(CC(c1ccc(cc1)OC1CCNC1)(C)C)(C)C.Cl
• InChI: InChI=1S/C18H29NO.ClH/c1-17(2,3)13-18(4,5)14-6-8-15(9-7-14)20-16-10-11-19-12-16;/h6-9,16,19H,10-13H2,1-5H3;1H
• InChIKey: LPUAUXASNXZPMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]pyrrolidine hydrochloride
• IUPAC Traditional name: 3-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]pyrrolidine hydrochloride
• Synonyms: 3-[4-(1,1,3,3-Tetramethylbutyl)phenoxy]-pyrrolidine hydrochloride

Database IDs

• MDL Number: MFCD13561146
• PubChem SID: 162052035
• PubChem CID: 53409553

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.1899397
• LogD (pH = 7.4): 1.6695167
• Log P: 4.420633
• Molar Refractivity: 84.7038 cm^3
• Polarizability: 33.86528 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