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

• ChemBase ID: 47209
• Molecular Formular: C14H22ClNO
• Molecular Mass: 255.78358
• Monoisotopic Mass: 255.13899201
• SMILES: c1(cc(ccc1C)C(C)C)OC1CCNC1.Cl
• Canonical SMILES: Cc1ccc(cc1OC1CNCC1)C(C)C.Cl
• InChI: InChI=1S/C14H21NO.ClH/c1-10(2)12-5-4-11(3)14(8-12)16-13-6-7-15-9-13;/h4-5,8,10,13,15H,6-7,9H2,1-3H3;1H
• InChIKey: ZQHWWIVYDGZSKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13561086
• PubChem SID: 162051972
• PubChem CID: 56831074

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.07302073
• LogD (pH = 7.4): 0.4032288
• Log P: 3.1578035
• Molar Refractivity: 67.0442 cm^3
• Polarizability: 26.402563 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