1-[(2-methoxyphenyl)methyl]piperidin-4-amine dihydrochloride

• ChemBase ID: 55272
• Molecular Formular: C13H22Cl2N2O
• Molecular Mass: 293.23258
• Monoisotopic Mass: 292.11091869
• SMILES: N1(Cc2c(OC)cccc2)CCC(CC1)N.Cl.Cl
• Canonical SMILES: COc1ccccc1CN1CCC(CC1)N.Cl.Cl
• InChI: InChI=1S/C13H20N2O.2ClH/c1-16-13-5-3-2-4-11(13)10-15-8-6-12(14)7-9-15;;/h2-5,12H,6-10,14H2,1H3;2*1H
• InChIKey: AYWOWWURQSPNLD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2-methoxyphenyl)methyl]piperidin-4-amine dihydrochloride
• IUPAC Traditional name: 1-[(2-methoxyphenyl)methyl]piperidin-4-amine dihydrochloride
• Synonyms: 1-(2-Methoxybenzyl)piperidin-4-amine dihydrochloride

Database IDs

• MDL Number: MFCD13461785
• PubChem SID: 162060035
• PubChem CID: 22748859

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.9486578
• LogD (pH = 7.4): -2.0393965
• Log P: 0.9681491
• Molar Refractivity: 66.4457 cm^3
• Polarizability: 26.23433 Å^3
• Polar Surface Area: 38.49 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false