3-(2,4-di-tert-butylphenoxy)pyrrolidine hydrochloride

• ChemBase ID: 46905
• Molecular Formular: C18H30ClNO
• Molecular Mass: 311.8899
• Monoisotopic Mass: 311.20159227
• SMILES: c1(c(OC2CCNC2)ccc(c1)C(C)(C)C)C(C)(C)C.Cl
• Canonical SMILES: CC(c1cc(ccc1OC1CNCC1)C(C)(C)C)(C)C.Cl
• InChI: InChI=1S/C18H29NO.ClH/c1-17(2,3)13-7-8-16(15(11-13)18(4,5)6)20-14-9-10-19-12-14;/h7-8,11,14,19H,9-10,12H2,1-6H3;1H
• InChIKey: GEYASWZHWOQZIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,4-di-tert-butylphenoxy)pyrrolidine hydrochloride
• IUPAC Traditional name: 3-(2,4-di-tert-butylphenoxy)pyrrolidine hydrochloride
• Synonyms: 3-[2,4-Di(tert-butyl)phenoxy]pyrrolidine hydrochloride

Database IDs

• MDL Number: MFCD13560792
• PubChem SID: 162051668
• PubChem CID: 56830720

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2586429
• LogD (pH = 7.4): 1.7344233
• Log P: 4.4894857
• Molar Refractivity: 85.144 cm^3
• Polarizability: 33.7838 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