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

• ChemBase ID: 28802
• Molecular Formular: C15H18N2O2
• Molecular Mass: 258.31562
• Monoisotopic Mass: 258.13682783
• SMILES: n1cc(CNCCOc2ccc(cc2)OC)ccc1
• Canonical SMILES: COc1ccc(cc1)OCCNCc1cccnc1
• InChI: InChI=1S/C15H18N2O2/c1-18-14-4-6-15(7-5-14)19-10-9-17-12-13-3-2-8-16-11-13/h2-8,11,17H,9-10,12H2,1H3
• InChIKey: SUOLAIFXEMNJPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(4-methoxyphenoxy)ethyl](pyridin-3-ylmethyl)amine
• IUPAC Traditional name: [2-(4-methoxyphenoxy)ethyl](pyridin-3-ylmethyl)amine
• Synonyms: N-[2-(4-Methoxyphenoxy)ethyl]-N-(3-pyridinylmethyl)amine

Database IDs

• MDL Number: MFCD10687512
• PubChem SID: 160992109
• PubChem CID: 2199875

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.179258
• LogD (pH = 7.4): 0.37151635
• Log P: 1.8003006
• Molar Refractivity: 74.1645 cm^3
• Polarizability: 29.268007 Å^3
• Polar Surface Area: 43.38 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false