[2-(2-methylphenoxy)ethyl](pyridin-3-ylmethyl)amine

• ChemBase ID: 28799
• Molecular Formular: C15H18N2O
• Molecular Mass: 242.31622
• Monoisotopic Mass: 242.14191321
• SMILES: n1cc(CNCCOc2c(C)cccc2)ccc1
• Canonical SMILES: Cc1ccccc1OCCNCc1cccnc1
• InChI: InChI=1S/C15H18N2O/c1-13-5-2-3-7-15(13)18-10-9-17-12-14-6-4-8-16-11-14/h2-8,11,17H,9-10,12H2,1H3
• InChIKey: DQDIFVCVLAPRIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(2-methylphenoxy)ethyl](pyridin-3-ylmethyl)amine
• IUPAC Traditional name: [2-(2-methylphenoxy)ethyl](pyridin-3-ylmethyl)amine
• Synonyms: 2-(2-Methylphenoxy)-N-(3-pyridinylmethyl)-1-ethanamine

Database IDs

• MDL Number: MFCD10687509
• PubChem SID: 160992106
• PubChem CID: 28307951

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.5063918
• LogD (pH = 7.4): 1.0462934
• Log P: 2.471393
• Molar Refractivity: 72.7425 cm^3
• Polarizability: 28.537117 Å^3
• Polar Surface Area: 34.15 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false