3-[(2,3-dihydro-1H-inden-5-yloxy)methyl]piperidine

• ChemBase ID: 20710
• Molecular Formular: C15H21NO
• Molecular Mass: 231.33334
• Monoisotopic Mass: 231.1623143
• SMILES: c12c(ccc(c1)OCC1CNCCC1)CCC2
• Canonical SMILES: C1CCC(CN1)COc1ccc2c(c1)CCC2
• InChI: InChI=1S/C15H21NO/c1-4-13-6-7-15(9-14(13)5-1)17-11-12-3-2-8-16-10-12/h6-7,9,12,16H,1-5,8,10-11H2
• InChIKey: BAQCDSXHWXTGLW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2,3-dihydro-1H-inden-5-yloxy)methyl]piperidine
• IUPAC Traditional name: 3-[(2,3-dihydro-1H-inden-5-yloxy)methyl]piperidine
• Synonyms: 3-[(2,3-Dihydro-1H-inden-5-yloxy)methyl]piperidine

Database IDs

• MDL Number: MFCD06246993
• PubChem SID: 160984017
• PubChem CID: 17178013

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.25271145
• LogD (pH = 7.4): 0.40487576
• Log P: 2.9691758
• Molar Refractivity: 70.278 cm^3
• Polarizability: 27.509346 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