{1-[(4-methoxyphenyl)methyl]piperidin-4-yl}methanamine dihydrochloride

• ChemBase ID: 24130
• Molecular Formular: C14H24Cl2N2O
• Molecular Mass: 307.25916
• Monoisotopic Mass: 306.12656876
• SMILES: c1(CN2CCC(CC2)CN)ccc(cc1)OC.Cl.Cl
• Canonical SMILES: NCC1CCN(CC1)Cc1ccc(cc1)OC.Cl.Cl
• InChI: InChI=1S/C14H22N2O.2ClH/c1-17-14-4-2-13(3-5-14)11-16-8-6-12(10-15)7-9-16;;/h2-5,12H,6-11,15H2,1H3;2*1H
• InChIKey: SFXIFVBJCVDSQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {1-[(4-methoxyphenyl)methyl]piperidin-4-yl}methanamine dihydrochloride
• IUPAC Traditional name: {1-[(4-methoxyphenyl)methyl]piperidin-4-yl}methanamine dihydrochloride
• Synonyms: C-[1-(4-Methoxy-benzyl)-piperidin-4-yl]-methylamine dihydrochloride

Database IDs

• MDL Number: MFCD09997662
• PubChem SID: 160987437
• PubChem CID: 46735986

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -4.7950478
• LogD (pH = 7.4): -2.7879367
• Log P: 1.4287499
• Molar Refractivity: 71.2637 cm^3
• Polarizability: 28.079866 Å^3
• Polar Surface Area: 38.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false