N-benzyl-N-ethylpiperidin-3-amine dihydrochloride

• ChemBase ID: 48004
• Molecular Formular: C14H24Cl2N2
• Molecular Mass: 291.25976
• Monoisotopic Mass: 290.13165414
• SMILES: N(Cc1ccccc1)(C1CNCCC1)CC.Cl.Cl
• Canonical SMILES: CCN(C1CCCNC1)Cc1ccccc1.Cl.Cl
• InChI: InChI=1S/C14H22N2.2ClH/c1-2-16(14-9-6-10-15-11-14)12-13-7-4-3-5-8-13;;/h3-5,7-8,14-15H,2,6,9-12H2,1H3;2*1H
• InChIKey: HANFHSPHDXDODT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-N-ethylpiperidin-3-amine dihydrochloride
• IUPAC Traditional name: N-benzyl-N-ethylpiperidin-3-amine dihydrochloride
• Synonyms: N-Benzyl-N-ethyl-3-piperidinamine dihydrochloride

Database IDs

• MDL Number: MFCD13561561
• PubChem SID: 162052767
• PubChem CID: 53410834

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.3673527
• LogD (pH = 7.4): -0.2606529
• Log P: 2.3726118
• Molar Refractivity: 69.2849 cm^3
• Polarizability: 27.447319 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false