3-[5-methyl-2-(propan-2-yl)phenoxy]pyrrolidine hydrochloride

• ChemBase ID: 21065
• Molecular Formular: C14H22ClNO
• Molecular Mass: 255.78358
• Monoisotopic Mass: 255.13899201
• SMILES: C1C(CNC1)Oc1c(ccc(c1)C)C(C)C.Cl
• Canonical SMILES: Cc1ccc(c(c1)OC1CNCC1)C(C)C.Cl
• InChI: InChI=1S/C14H21NO.ClH/c1-10(2)13-5-4-11(3)8-14(13)16-12-6-7-15-9-12;/h4-5,8,10,12,15H,6-7,9H2,1-3H3;1H
• InChIKey: SQROVNHBNBXEPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[5-methyl-2-(propan-2-yl)phenoxy]pyrrolidine hydrochloride
• IUPAC Traditional name: 3-(2-isopropyl-5-methylphenoxy)pyrrolidine hydrochloride
• Synonyms: 3-(2-Isopropyl-5-methylphenoxy)pyrrolidine hydrochloride

Database IDs

• MDL Number: MFCD09879243
• PubChem SID: 160984372
• PubChem CID: 45075510

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.0729324
• LogD (pH = 7.4): 0.40556064
• Log P: 3.1578035
• Molar Refractivity: 67.0442 cm^3
• Polarizability: 26.402613 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