{[2-(prop-2-en-1-yloxy)phenyl]methyl}(pyridin-3-ylmethyl)amine hydrochloride

• ChemBase ID: 14764
• Molecular Formular: C16H19ClN2O
• Molecular Mass: 290.78786
• Monoisotopic Mass: 290.11859092
• SMILES: c1ccc(c(c1)CNCc1cnccc1)OCC=C.Cl
• Canonical SMILES: C=CCOc1ccccc1CNCc1cccnc1.Cl
• InChI: InChI=1S/C16H18N2O.ClH/c1-2-10-19-16-8-4-3-7-15(16)13-18-12-14-6-5-9-17-11-14;/h2-9,11,18H,1,10,12-13H2;1H
• InChIKey: XUWJLTUKXAHZIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[2-(prop-2-en-1-yloxy)phenyl]methyl}(pyridin-3-ylmethyl)amine hydrochloride
• IUPAC Traditional name: {[2-(prop-2-en-1-yloxy)phenyl]methyl}(pyridin-3-ylmethyl)amine hydrochloride
• Synonyms: (2-Allyloxy-benzyl)-pyridin-3-ylmethyl-amine hydrochloride

Database IDs

• MDL Number: MFCD04150934
• PubChem SID: 160978071
• PubChem CID: 2958593

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.081264354
• LogD (pH = 7.4): 1.816258
• Log P: 2.611974
• Molar Refractivity: 77.3876 cm^3
• Polarizability: 30.222233 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