4-methoxy-N-[2-(pyridin-2-yl)ethyl]aniline dihydrochloride

• ChemBase ID: 23959
• Molecular Formular: C14H18Cl2N2O
• Molecular Mass: 301.21152
• Monoisotopic Mass: 300.07961857
• SMILES: c1(ccc(cc1)OC)NCCc1ccccn1.Cl.Cl
• Canonical SMILES: COc1ccc(cc1)NCCc1ccccn1.Cl.Cl
• InChI: InChI=1S/C14H16N2O.2ClH/c1-17-14-7-5-13(6-8-14)16-11-9-12-4-2-3-10-15-12;;/h2-8,10,16H,9,11H2,1H3;2*1H
• InChIKey: GTGQWRVLWZPTIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methoxy-N-[2-(pyridin-2-yl)ethyl]aniline dihydrochloride
• IUPAC Traditional name: 4-methoxy-N-[2-(pyridin-2-yl)ethyl]aniline dihydrochloride
• Synonyms: (4-Methoxy-phenyl)-(2-pyridin-2-yl-ethyl)-amine dihydrochloride

Database IDs

• MDL Number: MFCD09997561
• PubChem SID: 160987266
• PubChem CID: 46735899

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4682425
• LogD (pH = 7.4): 2.0974035
• Log P: 2.113638
• Molar Refractivity: 69.3479 cm^3
• Polarizability: 26.296457 Å^3
• Polar Surface Area: 34.15 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false