(3-ethoxypropyl)[phenyl(pyridin-2-yl)methyl]amine

• ChemBase ID: 14676
• Molecular Formular: C17H22N2O
• Molecular Mass: 270.36938
• Monoisotopic Mass: 270.17321333
• SMILES: C(c1ccccc1)(c1ccccn1)NCCCOCC
• Canonical SMILES: CCOCCCNC(c1ccccn1)c1ccccc1
• InChI: InChI=1S/C17H22N2O/c1-2-20-14-8-13-19-17(15-9-4-3-5-10-15)16-11-6-7-12-18-16/h3-7,9-12,17,19H,2,8,13-14H2,1H3
• InChIKey: YCLFMLZCRNBUQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-ethoxypropyl)[phenyl(pyridin-2-yl)methyl]amine
• IUPAC Traditional name: (3-ethoxypropyl)[phenyl(pyridin-2-yl)methyl]amine
• Synonyms: (3-Ethoxy-propyl)-(phenyl-pyridin-2-yl-methyl)-amine

Database IDs

• MDL Number: MFCD05240241
• PubChem SID: 160977983
• PubChem CID: 3153478

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.28767803
• LogD (pH = 7.4): 2.0193787
• Log P: 2.7016158
• Molar Refractivity: 81.6423 cm^3
• Polarizability: 32.319447 Å^3
• Polar Surface Area: 34.15 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false