[2-(dimethylamino)ethyl]({1-[(2-methoxyphenyl)methyl]piperidin-3-yl}methyl)amine trihydrochloride

• ChemBase ID: 15870
• Molecular Formular: C18H34Cl3N3O
• Molecular Mass: 414.84106
• Monoisotopic Mass: 413.17674576
• SMILES: C1C(CN(CC1)Cc1c(cccc1)OC)CNCCN(C)C.Cl.Cl.Cl
• Canonical SMILES: COc1ccccc1CN1CCCC(C1)CNCCN(C)C.Cl.Cl.Cl
• InChI: InChI=1S/C18H31N3O.3ClH/c1-20(2)12-10-19-13-16-7-6-11-21(14-16)15-17-8-4-5-9-18(17)22-3;;;/h4-5,8-9,16,19H,6-7,10-15H2,1-3H3;3*1H
• InChIKey: VAFRNACQOWJYRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(dimethylamino)ethyl]({1-[(2-methoxyphenyl)methyl]piperidin-3-yl}methyl)amine trihydrochloride
• IUPAC Traditional name: [2-(dimethylamino)ethyl]({1-[(2-methoxyphenyl)methyl]piperidin-3-yl}methyl)amine trihydrochloride
• Synonyms: N'-{[1-(2-Methoxybenzyl)piperidin-3-yl]methyl}-N,N-dimethylethane-1,2-diamine trihydrochloride

Database IDs

• MDL Number: MFCD06800913
• PubChem SID: 160979177
• PubChem CID: 45075099

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -4.2273936
• LogD (pH = 7.4): -1.1712625
• Log P: 1.9215316
• Molar Refractivity: 93.9586 cm^3
• Polarizability: 36.985447 Å^3
• Polar Surface Area: 27.74 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false