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

• ChemBase ID: 310998
• Molecular Formular: C15H18N2O
• Molecular Mass: 242.31622
• Monoisotopic Mass: 242.14191321
• SMILES: n1ccc(CNCCc2ccc(cc2)OC)cc1
• Canonical SMILES: COc1ccc(cc1)CCNCc1ccncc1
• InChI: InChI=1S/C15H18N2O/c1-18-15-4-2-13(3-5-15)6-11-17-12-14-7-9-16-10-8-14/h2-5,7-10,17H,6,11-12H2,1H3
• InChIKey: NTSMGPAILAKMOV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 331970-72-0
• MDL Number: MFCD01135465

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.0081828
• LogD (pH = 7.4): 0.067124635
• Log P: 2.1693852
• Molar Refractivity: 72.9799 cm^3
• Polarizability: 28.533688 Å^3
• Polar Surface Area: 34.15 Å^2