1-(piperidin-2-ylmethyl)-2,3-dihydro-1H-indole dihydrochloride

• ChemBase ID: 48201
• Molecular Formular: C14H22Cl2N2
• Molecular Mass: 289.24388
• Monoisotopic Mass: 288.11600407
• SMILES: N1(c2c(CC1)cccc2)CC1NCCCC1.Cl.Cl
• Canonical SMILES: C1CCC(NC1)CN1CCc2c1cccc2.Cl.Cl
• InChI: InChI=1S/C14H20N2.2ClH/c1-2-7-14-12(5-1)8-10-16(14)11-13-6-3-4-9-15-13;;/h1-2,5,7,13,15H,3-4,6,8-11H2;2*1H
• InChIKey: KXRWYWQACVWVFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(piperidin-2-ylmethyl)-2,3-dihydro-1H-indole dihydrochloride
• IUPAC Traditional name: 1-(piperidin-2-ylmethyl)-2,3-dihydroindole dihydrochloride
• Synonyms: 1-(2-Piperidinylmethyl)indoline dihydrochloride

Database IDs

• MDL Number: MFCD13561741
• PubChem SID: 162052964
• PubChem CID: 53407949

CALCULATED PROPERTIES

• H Donor: 1
• LogD (pH = 5.5): -0.528238
• LogD (pH = 7.4): 0.42582184
• Log P: 2.666908
• Molar Refractivity: 68.3328 cm^3
• Polarizability: 26.222279 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 2

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false