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

• ChemBase ID: 15360
• Molecular Formular: C15H22ClNO
• Molecular Mass: 267.79428
• Monoisotopic Mass: 267.13899201
• SMILES: c12c(ccc(c1)OCC1CCCNC1)CCC2.Cl
• Canonical SMILES: C1CCC(CN1)COc1ccc2c(c1)CCC2.Cl
• InChI: InChI=1S/C15H21NO.ClH/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;1H
• InChIKey: HCKBCGBHQMRFOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08447186
• PubChem SID: 160978667
• PubChem CID: 17178012

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