3-(naphthalen-1-yloxy)pyrrolidine hydrochloride

• ChemBase ID: 21089
• Molecular Formular: C14H16ClNO
• Molecular Mass: 249.73594
• Monoisotopic Mass: 249.09204182
• SMILES: N1CCC(Oc2cccc3c2cccc3)C1.Cl
• Canonical SMILES: C1NCC(C1)Oc1cccc2c1cccc2.Cl
• InChI: InChI=1S/C14H15NO.ClH/c1-2-6-13-11(4-1)5-3-7-14(13)16-12-8-9-15-10-12;/h1-7,12,15H,8-10H2;1H
• InChIKey: AWZNCWLOBNAZQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(naphthalen-1-yloxy)pyrrolidine hydrochloride
• IUPAC Traditional name: 3-(naphthalen-1-yloxy)pyrrolidine hydrochloride
• Synonyms: 1-Naphthyl 3-pyrrolidinyl ether hydrochloride

Database IDs

• CAS Number: 127342-09-0
• MDL Number: MFCD09879246
• PubChem SID: 160984396
• PubChem CID: 14497364

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.84111863
• LogD (pH = 7.4): -0.34362242
• Log P: 2.3888497
• Molar Refractivity: 64.2624 cm^3
• Polarizability: 26.770676 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 2

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false