3-(3-methylphenoxy)pyrrolidine hydrochloride

• ChemBase ID: 21062
• Molecular Formular: C11H16ClNO
• Molecular Mass: 213.70384
• Monoisotopic Mass: 213.09204182
• SMILES: N1CCC(Oc2cc(ccc2)C)C1.Cl
• Canonical SMILES: Cc1cccc(c1)OC1CNCC1.Cl
• InChI: InChI=1S/C11H15NO.ClH/c1-9-3-2-4-10(7-9)13-11-5-6-12-8-11;/h2-4,7,11-12H,5-6,8H2,1H3;1H
• InChIKey: ABOQGEAVFSGTCW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-methylphenoxy)pyrrolidine hydrochloride
• IUPAC Traditional name: 3-(3-methylphenoxy)pyrrolidine hydrochloride
• Synonyms: 3-(3-Methylphenoxy)pyrrolidine hydrochloride

Database IDs

• MDL Number: MFCD09879242
• PubChem SID: 160984369
• PubChem CID: 45075508

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.3177625
• LogD (pH = 7.4): -0.8347575
• Log P: 1.9127944
• Molar Refractivity: 52.8534 cm^3
• Polarizability: 20.945797 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false