3-(3-tert-butylphenoxy)pyrrolidine hydrochloride

• ChemBase ID: 47227
• Molecular Formular: C14H22ClNO
• Molecular Mass: 255.78358
• Monoisotopic Mass: 255.13899201
• SMILES: c1(C(C)(C)C)cc(OC2CCNC2)ccc1.Cl
• Canonical SMILES: CC(c1cccc(c1)OC1CNCC1)(C)C.Cl
• InChI: InChI=1S/C14H21NO.ClH/c1-14(2,3)11-5-4-6-12(9-11)16-13-7-8-15-10-13;/h4-6,9,13,15H,7-8,10H2,1-3H3;1H
• InChIKey: NUAQLLCAWILVJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-tert-butylphenoxy)pyrrolidine hydrochloride
• IUPAC Traditional name: 3-(3-tert-butylphenoxy)pyrrolidine hydrochloride
• Synonyms: 3-[3-(tert-Butyl)phenoxy]pyrrolidine hydrochloride

Database IDs

• MDL Number: MFCD13561104
• PubChem SID: 162051990
• PubChem CID: 53409551

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.28606975
• LogD (pH = 7.4): 0.1983818
• Log P: 2.9444292
• Molar Refractivity: 66.4781 cm^3
• Polarizability: 26.480904 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