3-(benzyloxy)pyrrolidine hydrochloride

• ChemBase ID: 21015
• Molecular Formular: C11H16ClNO
• Molecular Mass: 213.70384
• Monoisotopic Mass: 213.09204182
• SMILES: N1CCC(OCc2ccccc2)C1.Cl
• Canonical SMILES: C1NCC(C1)OCc1ccccc1.Cl
• InChI: InChI=1S/C11H15NO.ClH/c1-2-4-10(5-3-1)9-13-11-6-7-12-8-11;/h1-5,11-12H,6-9H2;1H
• InChIKey: HIPRPABXTKKPPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(benzyloxy)pyrrolidine hydrochloride
• IUPAC Traditional name: 3-(benzyloxy)pyrrolidine hydrochloride
• Synonyms: 3-(Benzyloxy)pyrrolidine hydrochloride

Database IDs

• MDL Number: MFCD11845784
• PubChem SID: 160984322
• PubChem CID: 14497354

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.8013366
• LogD (pH = 7.4): -1.4199975
• Log P: 1.432821
• Molar Refractivity: 52.9161 cm^3
• Polarizability: 21.036253 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