[2-(4-methoxyphenyl)ethyl](pyridin-3-ylmethyl)amine

• ChemBase ID: 310862
• Molecular Formular: C15H18N2O
• Molecular Mass: 242.31622
• Monoisotopic Mass: 242.14191321
• SMILES: n1cc(CNCCc2ccc(cc2)OC)ccc1
• Canonical SMILES: COc1ccc(cc1)CCNCc1cccnc1
• InChI: InChI=1S/C15H18N2O/c1-18-15-6-4-13(5-7-15)8-10-17-12-14-3-2-9-16-11-14/h2-7,9,11,17H,8,10,12H2,1H3
• InChIKey: MOCOZJJPWANIRR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(4-methoxyphenyl)ethyl](pyridin-3-ylmethyl)amine
• IUPAC Traditional name: [2-(4-methoxyphenyl)ethyl](pyridin-3-ylmethyl)amine
• Synonyms: 2-(4-methoxyphenyl)-N-(pyridin-3-ylmethyl)ethanamine

Database IDs

• CAS Number: 331970-95-7
• MDL Number: MFCD01135875

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.9935688
• LogD (pH = 7.4): 0.16019925
• Log P: 2.1693852
• Molar Refractivity: 72.9799 cm^3
• Polarizability: 28.533949 Å^3
• Polar Surface Area: 34.15 Å^2