3-[3-methyl-4-(propan-2-yl)phenoxymethyl]pyrrolidine hydrochloride

• ChemBase ID: 46730
• Molecular Formular: C15H24ClNO
• Molecular Mass: 269.81016
• Monoisotopic Mass: 269.15464207
• SMILES: c1(c(cc(OCC2CNCC2)cc1)C)C(C)C.Cl
• Canonical SMILES: CC(c1ccc(cc1C)OCC1CNCC1)C.Cl
• InChI: InChI=1S/C15H23NO.ClH/c1-11(2)15-5-4-14(8-12(15)3)17-10-13-6-7-16-9-13;/h4-5,8,11,13,16H,6-7,9-10H2,1-3H3;1H
• InChIKey: UMMWYUJFXXSKDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-methyl-4-(propan-2-yl)phenoxymethyl]pyrrolidine hydrochloride
• IUPAC Traditional name: 3-(4-isopropyl-3-methylphenoxymethyl)pyrrolidine hydrochloride
• Synonyms: 3-[(4-Isopropyl-3-methylphenoxy)methyl]-pyrrolidine hydrochloride

Database IDs

• MDL Number: MFCD13560617
• PubChem SID: 162051493
• PubChem CID: 53409445

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.035778992
• LogD (pH = 7.4): 0.1943889
• Log P: 3.275352
• Molar Refractivity: 72.0278 cm^3
• Polarizability: 28.247654 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