2-(1-benzylpiperidin-2-yl)ethan-1-amine dihydrobromide

• ChemBase ID: 38241
• Molecular Formular: C14H24Br2N2
• Molecular Mass: 380.16176
• Monoisotopic Mass: 378.03062278
• SMILES: N1(Cc2ccccc2)C(CCN)CCCC1.Br.Br
• Canonical SMILES: NCCC1CCCCN1Cc1ccccc1.Br.Br
• InChI: InChI=1S/C14H22N2.2BrH/c15-10-9-14-8-4-5-11-16(14)12-13-6-2-1-3-7-13;;/h1-3,6-7,14H,4-5,8-12,15H2;2*1H
• InChIKey: JYSPHCYVBOAJPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-benzylpiperidin-2-yl)ethan-1-amine dihydrobromide
• IUPAC Traditional name: 2-(1-benzylpiperidin-2-yl)ethanamine dihydrobromide
• Synonyms: 2-(1-Benzyl-piperidin-2-yl)-ethylamine dihydrobromide

Database IDs

• MDL Number: MFCD12028511
• PubChem SID: 161001548
• PubChem CID: 46737113

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -4.0375295
• LogD (pH = 7.4): -1.9889855
• Log P: 2.0877516
• Molar Refractivity: 69.2281 cm^3
• Polarizability: 27.447319 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false