1-[(2,6-dimethoxyphenyl)methyl]piperidin-4-amine dihydrochloride

• ChemBase ID: 13745
• Molecular Formular: C14H24Cl2N2O2
• Molecular Mass: 323.25856
• Monoisotopic Mass: 322.12148338
• SMILES: NC1CCN(CC1)Cc1c(cccc1OC)OC.Cl.Cl
• Canonical SMILES: COc1cccc(c1CN1CCC(CC1)N)OC.Cl.Cl
• InChI: InChI=1S/C14H22N2O2.2ClH/c1-17-13-4-3-5-14(18-2)12(13)10-16-8-6-11(15)7-9-16;;/h3-5,11H,6-10,15H2,1-2H3;2*1H
• InChIKey: QCOFKROKSVBJBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2,6-dimethoxyphenyl)methyl]piperidin-4-amine dihydrochloride
• IUPAC Traditional name: 1-[(2,6-dimethoxyphenyl)methyl]piperidin-4-amine dihydrochloride
• Synonyms: 1-(2,6-Dimethoxybenzyl)piperidin-4-amine dihydrochloride; 1-(2,6-Dimethoxybenzyl)piperidin-4-ylamine dihydrochloride

Database IDs

• MDL Number: MFCD06247029
• PubChem SID: 160977052
• PubChem CID: 44119730

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.5414193
• LogD (pH = 7.4): -1.9945464
• Log P: 0.81047785
• Molar Refractivity: 72.9089 cm^3
• Polarizability: 28.735392 Å^3
• Polar Surface Area: 47.72 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false