{2-[(1-benzylpiperidin-4-yl)amino]ethyl}dimethylamine trihydrochloride

• ChemBase ID: 122608
• Molecular Formular: C16H30Cl3N3
• Molecular Mass: 370.7885
• Monoisotopic Mass: 369.15053102
• SMILES: N1(Cc2ccccc2)CCC(CC1)NCCN(C)C.Cl.Cl.Cl
• Canonical SMILES: CN(CCNC1CCN(CC1)Cc1ccccc1)C.Cl.Cl.Cl
• InChI: InChI=1S/C16H27N3.3ClH/c1-18(2)13-10-17-16-8-11-19(12-9-16)14-15-6-4-3-5-7-15;;;/h3-7,16-17H,8-14H2,1-2H3;3*1H
• InChIKey: NJPCTYOZJHGEDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {2-[(1-benzylpiperidin-4-yl)amino]ethyl}dimethylamine trihydrochloride
• IUPAC Traditional name: {2-[(1-benzylpiperidin-4-yl)amino]ethyl}dimethylamine trihydrochloride
• Synonyms: N1-(1-benzylpiperidin-4-yl)-N2,N2-dimethylethane-1,2-diamine trihydrochloride

Database IDs

• PubChem SID: 162216961
• PubChem CID: 24278908

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -4.621242
• LogD (pH = 7.4): -1.6583737
• Log P: 1.5770453
• Molar Refractivity: 82.7762 cm^3
• Polarizability: 32.657967 Å^3
• Polar Surface Area: 18.51 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: 3 HCl