(3-methoxypropyl)[phenyl(pyridin-4-yl)methyl]amine dihydrochloride

• ChemBase ID: 13506
• Molecular Formular: C16H22Cl2N2O
• Molecular Mass: 329.26468
• Monoisotopic Mass: 328.11091869
• SMILES: c1cc(ccc1)C(c1ccncc1)NCCCOC.Cl.Cl
• Canonical SMILES: COCCCNC(c1ccncc1)c1ccccc1.Cl.Cl
• InChI: InChI=1S/C16H20N2O.2ClH/c1-19-13-5-10-18-16(14-6-3-2-4-7-14)15-8-11-17-12-9-15;;/h2-4,6-9,11-12,16,18H,5,10,13H2,1H3;2*1H
• InChIKey: ZSYSLVZLWNANBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-methoxypropyl)[phenyl(pyridin-4-yl)methyl]amine dihydrochloride
• IUPAC Traditional name: (3-methoxypropyl)[phenyl(pyridin-4-yl)methyl]amine dihydrochloride
• Synonyms: (3-Methoxy-propyl)-(phenyl-pyridin-4-yl-methyl)-amine dihydrochloride

Database IDs

• MDL Number: MFCD06800960
• PubChem SID: 160976813
• PubChem CID: 45074849

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.8805398
• LogD (pH = 7.4): 0.6549771
• Log P: 2.1111467
• Molar Refractivity: 77.3408 cm^3
• Polarizability: 30.472103 Å^3
• Polar Surface Area: 34.15 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false