3-(naphthalen-1-yl)pyrrolidine

• ChemBase ID: 50307
• Molecular Formular: C14H15N
• Molecular Mass: 197.2756
• Monoisotopic Mass: 197.12044949
• SMILES: c1(c2c(ccc1)cccc2)C1CNCC1
• Canonical SMILES: C1NCC(C1)c1cccc2c1cccc2
• InChI: InChI=1S/C14H15N/c1-2-6-13-11(4-1)5-3-7-14(13)12-8-9-15-10-12/h1-7,12,15H,8-10H2
• InChIKey: KTMCVZGLGDBGJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(naphthalen-1-yl)pyrrolidine
• IUPAC Traditional name: 3-(naphthalen-1-yl)pyrrolidine
• Synonyms: 3-(1-Naphthyl)pyrrolidine

Database IDs

• MDL Number: MFCD13562919
• PubChem SID: 162055070
• PubChem CID: 10584082

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.53889817
• LogD (pH = 7.4): -0.40809986
• Log P: 2.7011726
• Molar Refractivity: 63.2512 cm^3
• Polarizability: 26.092117 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false